[2-[[4-(tert-butylsulfinylmethyl)-1,3-thiazol-2-yl]carbamoyl]-3,4,5,6-tetradeuteriophenyl] 4-oxo-6-pyridin-4-ylhexanoate;[2,4-difluoro-6-[[4-(methylsulfinylmethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] N-ethyl-N-[2-[ethyl(pyridin-4-ylmethyl)amino]ethyl]carbamate;[2-[(4-ethylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;N-(4-ethylsulfinyl-1,3-thiazol-2-yl)-2-hydroxybenzamide;2-hydroxy-3-methyl-N-(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)benzamide;2-hydroxy-N-(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)benzamide;[2-[(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate

C120H132F2N18O26S14 — CID 160760461

About [2-[[4-(tert-butylsulfinylmethyl)-1,3-thiazol-2-yl]carbamoyl]-3,4,5,6-tetradeuteriophenyl] 4-oxo-6-pyridin-4-ylhexanoate;[2,4-difluoro-6-[[4-(methylsulfinylmethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] N-ethyl-N-[2-[ethyl(pyridin-4-ylmethyl)amino]ethyl]carbamate;[2-[(4-ethylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;N-(4-ethylsulfinyl-1,3-thiazol-2-yl)-2-hydroxybenzamide;2-hydroxy-3-methyl-N-(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)benzamide;2-hydroxy-N-(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)benzamide;[2-[(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate

[2-[[4-(tert-butylsulfinylmethyl)-1,3-thiazol-2-yl]carbamoyl]-3,4,5,6-tetradeuteriophenyl] 4-oxo-6-pyridin-4-ylhexanoate;[2,4-difluoro-6-[[4-(methylsulfinylmethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] N-ethyl-N-[2-[ethyl(pyridin-4-ylmethyl)amino]ethyl]carbamate;[2-[(4-ethylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;N-(4-ethylsulfinyl-1,3-thiazol-2-yl)-2-hydroxybenzamide;2-hydroxy-3-methyl-N-(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)benzamide;2-hydroxy-N-(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)benzamide;[2-[(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate (PubChem CID 160760461) has the molecular formula C120H132F2N18O26S14 and a molecular weight of 2733.43 g/mol. Its IUPAC name is [2-[[4-(tert-butylsulfinylmethyl)-1,3-thiazol-2-yl]carbamoyl]-3,4,5,6-tetradeuteriophenyl] 4-oxo-6-pyridin-4-ylhexanoate;[2,4-difluoro-6-[[4-(methylsulfinylmethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] N-ethyl-N-[2-[ethyl(pyridin-4-ylmethyl)amino]ethyl]carbamate;[2-[(4-ethylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;N-(4-ethylsulfinyl-1,3-thiazol-2-yl)-2-hydroxybenzamide;2-hydroxy-3-methyl-N-(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)benzamide;2-hydroxy-N-(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)benzamide;[2-[(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate.

Molecular Properties

• Compound Name: [2-[[4-(tert-butylsulfinylmethyl)-1,3-thiazol-2-yl]carbamoyl]-3,4,5,6-tetradeuteriophenyl] 4-oxo-6-pyridin-4-ylhexanoate;[2,4-difluoro-6-[[4-(methylsulfinylmethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] N-ethyl-N-[2-[ethyl(pyridin-4-ylmethyl)amino]ethyl]carbamate;[2-[(4-ethylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;N-(4-ethylsulfinyl-1,3-thiazol-2-yl)-2-hydroxybenzamide;2-hydroxy-3-methyl-N-(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)benzamide;2-hydroxy-N-(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)benzamide;[2-[(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate
• PubChem CID: 160760461
• Molecular Formula: C120H132F2N18O26S14
• Molecular Weight: 2733.43 g/mol
• Exact Mass: 2730.59
• IUPAC Name: [2-[[4-(tert-butylsulfinylmethyl)-1,3-thiazol-2-yl]carbamoyl]-3,4,5,6-tetradeuteriophenyl] 4-oxo-6-pyridin-4-ylhexanoate;[2,4-difluoro-6-[[4-(methylsulfinylmethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] N-ethyl-N-[2-[ethyl(pyridin-4-ylmethyl)amino]ethyl]carbamate;[2-[(4-ethylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;N-(4-ethylsulfinyl-1,3-thiazol-2-yl)-2-hydroxybenzamide;2-hydroxy-3-methyl-N-(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)benzamide;2-hydroxy-N-(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)benzamide;[2-[(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate
• SMILES: CC(C)S(=O)c1csc(NC(=O)c2ccccc2O)n1.CCC(=O)Oc1ccccc1C(=O)Nc1nc(S(=O)C(C)C)cs1.CCN(CCN(CC)C(=O)Oc1c(F)cc(F)cc1C(=O)Nc1nc(CS(C)=O)cs1)Cc1ccncc1.CCS(=O)c1csc(NC(=O)c2ccccc2O)n1.CCS(=O)c1csc(NC(=O)c2ccccc2OC(C)=O)n1.Cc1cccc(C(=O)Nc2nc(S(=O)C(C)C)cs2)c1O.[2H]c1c([2H])c([2H])c(C(=O)Nc2nc(CS(=O)C(C)(C)C)cs2)c(OC(=O)CCC(=O)CCc2ccncc2)c1[2H]
• InChI: InChI=1S/C26H29N3O5S2.C25H29F2N5O4S2.C16H18N2O4S2.C14H14N2O4S2.C14H16N2O3S2.C13H14N2O3S2.C12H12N2O3S2/c1-26(2,3)36(33)17-19-16-35-25(28-19)29-24(32)21-6-4-5-7-22(21)34-23(31)11-10-20(30)9-8-18-12-14-27-15-13-18;1-4-31(14-17-6-8-28-9-7-17)10-11-32(5-2)25(34)36-22-20(12-18(26)13-21(22)27)23(33)30-24-29-19(15-37-24)16-38(3)35;1-4-14(19)22-12-8-6-5-7-11(12)15(20)18-16-17-13(9-23-16)24(21)10(2)3;1-3-22(19)12-8-21-14(15-12)16-13(18)10-6-4-5-7-11(10)20-9(2)17;1-8(2)21(19)11-7-20-14(15-11)16-13(18)10-6-4-5-9(3)12(10)17;1-8(2)20(18)11-7-19-13(14-11)15-12(17)9-5-3-4-6-10(9)16;1-2-19(17)10-7-18-12(13-10)14-11(16)8-5-3-4-6-9(8)15/h4-7,12-16H,8-11,17H2,1-3H3,(H,28,29,32);6-9,12-13,15H,4-5,10-11,14,16H2,1-3H3,(H,29,30,33);5-10H,4H2,1-3H3,(H,17,18,20);4-8H,3H2,1-2H3,(H,15,16,18);4-8,17H,1-3H3,(H,15,16,18);3-8,16H,1-2H3,(H,14,15,17);3-7,15H,2H2,1H3,(H,13,14,16)/i4D,5D,6D,7D
• InChIKey: RXZOMUPYOIACSY-JVFXUOONSA-N
• XLogP: 22.46
• TPSA: 628.64 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 43
• Rotatable Bonds: 46
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2733.43
LogP ≤ 5	22.46
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(tert-butylsulfinylmethyl)-1,3-thiazol-2-yl]carbamoyl]-3,4,5,6-tetradeuteriophenyl] 4-oxo-6-pyridin-4-ylhexanoate;[2,4-difluoro-6-[[4-(methylsulfinylmethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] N-ethyl-N-[2-[ethyl(pyridin-4-ylmethyl)amino]ethyl]carbamate;[2-[(4-ethylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;N-(4-ethylsulfinyl-1,3-thiazol-2-yl)-2-hydroxybenzamide;2-hydroxy-3-methyl-N-(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)benzamide;2-hydroxy-N-(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)benzamide;[2-[(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate?

The IUPAC name of [2-[[4-(tert-butylsulfinylmethyl)-1,3-thiazol-2-yl]carbamoyl]-3,4,5,6-tetradeuteriophenyl] 4-oxo-6-pyridin-4-ylhexanoate;[2,4-difluoro-6-[[4-(methylsulfinylmethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] N-ethyl-N-[2-[ethyl(pyridin-4-ylmethyl)amino]ethyl]carbamate;[2-[(4-ethylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;N-(4-ethylsulfinyl-1,3-thiazol-2-yl)-2-hydroxybenzamide;2-hydroxy-3-methyl-N-(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)benzamide;2-hydroxy-N-(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)benzamide;[2-[(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate (CID 160760461) is [2-[[4-(tert-butylsulfinylmethyl)-1,3-thiazol-2-yl]carbamoyl]-3,4,5,6-tetradeuteriophenyl] 4-oxo-6-pyridin-4-ylhexanoate;[2,4-difluoro-6-[[4-(methylsulfinylmethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] N-ethyl-N-[2-[ethyl(pyridin-4-ylmethyl)amino]ethyl]carbamate;[2-[(4-ethylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;N-(4-ethylsulfinyl-1,3-thiazol-2-yl)-2-hydroxybenzamide;2-hydroxy-3-methyl-N-(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)benzamide;2-hydroxy-N-(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)benzamide;[2-[(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate.

What is the SMILES notation for [2-[[4-(tert-butylsulfinylmethyl)-1,3-thiazol-2-yl]carbamoyl]-3,4,5,6-tetradeuteriophenyl] 4-oxo-6-pyridin-4-ylhexanoate;[2,4-difluoro-6-[[4-(methylsulfinylmethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] N-ethyl-N-[2-[ethyl(pyridin-4-ylmethyl)amino]ethyl]carbamate;[2-[(4-ethylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;N-(4-ethylsulfinyl-1,3-thiazol-2-yl)-2-hydroxybenzamide;2-hydroxy-3-methyl-N-(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)benzamide;2-hydroxy-N-(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)benzamide;[2-[(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate?

The canonical SMILES for [2-[[4-(tert-butylsulfinylmethyl)-1,3-thiazol-2-yl]carbamoyl]-3,4,5,6-tetradeuteriophenyl] 4-oxo-6-pyridin-4-ylhexanoate;[2,4-difluoro-6-[[4-(methylsulfinylmethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] N-ethyl-N-[2-[ethyl(pyridin-4-ylmethyl)amino]ethyl]carbamate;[2-[(4-ethylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;N-(4-ethylsulfinyl-1,3-thiazol-2-yl)-2-hydroxybenzamide;2-hydroxy-3-methyl-N-(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)benzamide;2-hydroxy-N-(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)benzamide;[2-[(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate is CC(C)S(=O)c1csc(NC(=O)c2ccccc2O)n1.CCC(=O)Oc1ccccc1C(=O)Nc1nc(S(=O)C(C)C)cs1.CCN(CCN(CC)C(=O)Oc1c(F)cc(F)cc1C(=O)Nc1nc(CS(C)=O)cs1)Cc1ccncc1.CCS(=O)c1csc(NC(=O)c2ccccc2O)n1.CCS(=O)c1csc(NC(=O)c2ccccc2OC(C)=O)n1.Cc1cccc(C(=O)Nc2nc(S(=O)C(C)C)cs2)c1O.[2H]c1c([2H])c([2H])c(C(=O)Nc2nc(CS(=O)C(C)(C)C)cs2)c(OC(=O)CCC(=O)CCc2ccncc2)c1[2H].

What is the InChIKey of [2-[[4-(tert-butylsulfinylmethyl)-1,3-thiazol-2-yl]carbamoyl]-3,4,5,6-tetradeuteriophenyl] 4-oxo-6-pyridin-4-ylhexanoate;[2,4-difluoro-6-[[4-(methylsulfinylmethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] N-ethyl-N-[2-[ethyl(pyridin-4-ylmethyl)amino]ethyl]carbamate;[2-[(4-ethylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;N-(4-ethylsulfinyl-1,3-thiazol-2-yl)-2-hydroxybenzamide;2-hydroxy-3-methyl-N-(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)benzamide;2-hydroxy-N-(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)benzamide;[2-[(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate?

The InChIKey is RXZOMUPYOIACSY-JVFXUOONSA-N. The full InChI is InChI=1S/C26H29N3O5S2.C25H29F2N5O4S2.C16H18N2O4S2.C14H14N2O4S2.C14H16N2O3S2.C13H14N2O3S2.C12H12N2O3S2/c1-26(2,3)36(33)17-19-16-35-25(28-19)29-24(32)21-6-4-5-7-22(21)34-23(31)11-10-20(30)9-8-18-12-14-27-15-13-18;1-4-31(14-17-6-8-28-9-7-17)10-11-32(5-2)25(34)36-22-20(12-18(26)13-21(22)27)23(33)30-24-29-19(15-37-24)16-38(3)35;1-4-14(19)22-12-8-6-5-7-11(12)15(20)18-16-17-13(9-23-16)24(21)10(2)3;1-3-22(19)12-8-21-14(15-12)16-13(18)10-6-4-5-7-11(10)20-9(2)17;1-8(2)21(19)11-7-20-14(15-11)16-13(18)10-6-4-5-9(3)12(10)17;1-8(2)20(18)11-7-19-13(14-11)15-12(17)9-5-3-4-6-10(9)16;1-2-19(17)10-7-18-12(13-10)14-11(16)8-5-3-4-6-9(8)15/h4-7,12-16H,8-11,17H2,1-3H3,(H,28,29,32);6-9,12-13,15H,4-5,10-11,14,16H2,1-3H3,(H,29,30,33);5-10H,4H2,1-3H3,(H,17,18,20);4-8H,3H2,1-2H3,(H,15,16,18);4-8,17H,1-3H3,(H,15,16,18);3-8,16H,1-2H3,(H,14,15,17);3-7,15H,2H2,1H3,(H,13,14,16)/i4D,5D,6D,7D;;;;;;.

What are the key properties of [2-[[4-(tert-butylsulfinylmethyl)-1,3-thiazol-2-yl]carbamoyl]-3,4,5,6-tetradeuteriophenyl] 4-oxo-6-pyridin-4-ylhexanoate;[2,4-difluoro-6-[[4-(methylsulfinylmethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] N-ethyl-N-[2-[ethyl(pyridin-4-ylmethyl)amino]ethyl]carbamate;[2-[(4-ethylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;N-(4-ethylsulfinyl-1,3-thiazol-2-yl)-2-hydroxybenzamide;2-hydroxy-3-methyl-N-(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)benzamide;2-hydroxy-N-(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)benzamide;[2-[(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate?

[2-[[4-(tert-butylsulfinylmethyl)-1,3-thiazol-2-yl]carbamoyl]-3,4,5,6-tetradeuteriophenyl] 4-oxo-6-pyridin-4-ylhexanoate;[2,4-difluoro-6-[[4-(methylsulfinylmethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] N-ethyl-N-[2-[ethyl(pyridin-4-ylmethyl)amino]ethyl]carbamate;[2-[(4-ethylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;N-(4-ethylsulfinyl-1,3-thiazol-2-yl)-2-hydroxybenzamide;2-hydroxy-3-methyl-N-(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)benzamide;2-hydroxy-N-(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)benzamide;[2-[(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate has a molecular weight of 2733.43 g/mol, XLogP of 22.46, 46 rotatable bonds, 10 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-(tert-butylsulfinylmethyl)-1,3-thiazol-2-yl]carbamoyl]-3,4,5,6-tetradeuteriophenyl] 4-oxo-6-pyridin-4-ylhexanoate;[2,4-difluoro-6-[[4-(methylsulfinylmethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] N-ethyl-N-[2-[ethyl(pyridin-4-ylmethyl)amino]ethyl]carbamate;[2-[(4-ethylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;N-(4-ethylsulfinyl-1,3-thiazol-2-yl)-2-hydroxybenzamide;2-hydroxy-3-methyl-N-(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)benzamide;2-hydroxy-N-(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)benzamide;[2-[(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate is sourced from PubChem (CID 160760461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).