2-[[2-[[2-(2,4-difluorophenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid

C23H29F2N3O3S2 — CID 24989697

IUPAC2-[[2-[[2-(2,4-difluorophenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC1CCC(N(CCc2ccc(F)cc2F)C(=O)Nc2ncc(SC(C)(C)C(=O)O)s2)CC1
InChIInChI=1S/C23H29F2N3O3S2/c1-14-4-8-17(9-5-14)28(11-10-15-6-7-16(24)12-18(15)25)22(31)27-21-26-13-19(32-21)33-23(2,3)20(29)30/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,29,30)(H,26,27,31)
InChIKeyBYDBWRTWIDYPSB-UHFFFAOYSA-N
MW497.63 g/mol
LogP6.03
Rot. Bonds8

About 2-[[2-[[2-(2,4-difluorophenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid

2-[[2-[[2-(2,4-difluorophenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 24989697) has the molecular formula C23H29F2N3O3S2 and a molecular weight of 497.63 g/mol. Its IUPAC name is 2-[[2-[[2-(2,4-difluorophenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2,4-difluorophenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID24989697
Molecular FormulaC23H29F2N3O3S2
Molecular Weight497.63 g/mol
Exact Mass497.16
IUPAC Name2-[[2-[[2-(2,4-difluorophenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC1CCC(N(CCc2ccc(F)cc2F)C(=O)Nc2ncc(SC(C)(C)C(=O)O)s2)CC1
InChIInChI=1S/C23H29F2N3O3S2/c1-14-4-8-17(9-5-14)28(11-10-15-6-7-16(24)12-18(15)25)22(31)27-21-26-13-19(32-21)33-23(2,3)20(29)30/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,29,30)(H,26,27,31)
InChIKeyBYDBWRTWIDYPSB-UHFFFAOYSA-N
XLogP6.03
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.63
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,4-difluorophenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[[2-(2,4-difluorophenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (CID 24989697) is 2-[[2-[[2-(2,4-difluorophenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2,4-difluorophenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[[2-(2,4-difluorophenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is CC1CCC(N(CCc2ccc(F)cc2F)C(=O)Nc2ncc(SC(C)(C)C(=O)O)s2)CC1.
What is the InChIKey of 2-[[2-[[2-(2,4-difluorophenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is BYDBWRTWIDYPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N3O3S2/c1-14-4-8-17(9-5-14)28(11-10-15-6-7-16(24)12-18(15)25)22(31)27-21-26-13-19(32-21)33-23(2,3)20(29)30/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,29,30)(H,26,27,31).
What are the key properties of 2-[[2-[[2-(2,4-difluorophenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
2-[[2-[[2-(2,4-difluorophenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 497.63 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2,4-difluorophenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 24989697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).