2-[(2-bromo-1,3-thiazol-5-yl)sulfanylmethyl]-5-tert-butyl-1,3-oxazole;tert-butyl 5-amino-3,3-difluoropiperidine-1-carboxylate;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-(3,3-difluorocyclohexyl)-1,3-thiazol-2-amine;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-(5,5-difluoropiperidin-3-yl)-1,3-thiazol-2-amine;N-[4-[5-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3,3-difluoropiperidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid

C90H114BrF8N17O11S8 — CID 160966725

About 2-[(2-bromo-1,3-thiazol-5-yl)sulfanylmethyl]-5-tert-butyl-1,3-oxazole;tert-butyl 5-amino-3,3-difluoropiperidine-1-carboxylate;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-(3,3-difluorocyclohexyl)-1,3-thiazol-2-amine;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-(5,5-difluoropiperidin-3-yl)-1,3-thiazol-2-amine;N-[4-[5-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3,3-difluoropiperidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid

2-[(2-bromo-1,3-thiazol-5-yl)sulfanylmethyl]-5-tert-butyl-1,3-oxazole;tert-butyl 5-amino-3,3-difluoropiperidine-1-carboxylate;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-(3,3-difluorocyclohexyl)-1,3-thiazol-2-amine;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-(5,5-difluoropiperidin-3-yl)-1,3-thiazol-2-amine;N-[4-[5-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3,3-difluoropiperidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid (PubChem CID 160966725) has the molecular formula C90H114BrF8N17O11S8 and a molecular weight of 2098.43 g/mol. Its IUPAC name is 2-[(2-bromo-1,3-thiazol-5-yl)sulfanylmethyl]-5-tert-butyl-1,3-oxazole;tert-butyl 5-amino-3,3-difluoropiperidine-1-carboxylate;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-(3,3-difluorocyclohexyl)-1,3-thiazol-2-amine;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-(5,5-difluoropiperidin-3-yl)-1,3-thiazol-2-amine;N-[4-[5-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3,3-difluoropiperidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid.

Molecular Properties

• Compound Name: 2-[(2-bromo-1,3-thiazol-5-yl)sulfanylmethyl]-5-tert-butyl-1,3-oxazole;tert-butyl 5-amino-3,3-difluoropiperidine-1-carboxylate;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-(3,3-difluorocyclohexyl)-1,3-thiazol-2-amine;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-(5,5-difluoropiperidin-3-yl)-1,3-thiazol-2-amine;N-[4-[5-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3,3-difluoropiperidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid
• PubChem CID: 160966725
• Molecular Formula: C90H114BrF8N17O11S8
• Molecular Weight: 2098.43 g/mol
• Exact Mass: 2095.57
• IUPAC Name: 2-[(2-bromo-1,3-thiazol-5-yl)sulfanylmethyl]-5-tert-butyl-1,3-oxazole;tert-butyl 5-amino-3,3-difluoropiperidine-1-carboxylate;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-(3,3-difluorocyclohexyl)-1,3-thiazol-2-amine;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-(5,5-difluoropiperidin-3-yl)-1,3-thiazol-2-amine;N-[4-[5-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3,3-difluoropiperidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid
• SMILES: C=CC(=O)Nc1ccc(C(=O)N2CC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)CC(F)(F)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)N1CC(N)CC(F)(F)C1.CC(C)(C)c1cnc(CSc2cnc(Br)s2)o1.CC(C)(C)c1cnc(CSc2cnc(NC3CCCC(F)(F)C3)s2)o1.CC(C)(C)c1cnc(CSc2cnc(NC3CNCC(F)(F)C3)s2)o1
• InChI: InChI=1S/C26H29F2N5O3S2.C17H23F2N3OS2.C16H22F2N4OS2.C11H13BrN2OS2.C10H18F2N2O2.C10H9NO3/c1-5-20(34)31-17-8-6-16(7-9-17)23(35)33-13-18(10-26(27,28)15-33)32-24-30-12-22(38-24)37-14-21-29-11-19(36-21)25(2,3)4;1-16(2,3)12-8-20-13(23-12)10-24-14-9-21-15(25-14)22-11-5-4-6-17(18,19)7-11;1-15(2,3)11-6-20-12(23-11)8-24-13-7-21-14(25-13)22-10-4-16(17,18)9-19-5-10;1-11(2,3)7-4-13-8(15-7)6-16-9-5-14-10(12)17-9;1-9(2,3)16-8(15)14-5-7(13)4-10(11,12)6-14;1-2-9(12)11-8-5-3-7(4-6-8)10(13)14/h5-9,11-12,18H,1,10,13-15H2,2-4H3,(H,30,32)(H,31,34);8-9,11H,4-7,10H2,1-3H3,(H,21,22);6-7,10,19H,4-5,8-9H2,1-3H3,(H,21,22);4-5H,6H2,1-3H3;7H,4-6,13H2,1-3H3;2-6H,1H2,(H,11,12)(H,13,14)
• InChIKey: SXSJDIUWHQKKER-UHFFFAOYSA-N
• XLogP: 23.23
• TPSA: 375.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2098.43
LogP ≤ 5	23.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-1,3-thiazol-5-yl)sulfanylmethyl]-5-tert-butyl-1,3-oxazole;tert-butyl 5-amino-3,3-difluoropiperidine-1-carboxylate;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-(3,3-difluorocyclohexyl)-1,3-thiazol-2-amine;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-(5,5-difluoropiperidin-3-yl)-1,3-thiazol-2-amine;N-[4-[5-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3,3-difluoropiperidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid?

The IUPAC name of 2-[(2-bromo-1,3-thiazol-5-yl)sulfanylmethyl]-5-tert-butyl-1,3-oxazole;tert-butyl 5-amino-3,3-difluoropiperidine-1-carboxylate;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-(3,3-difluorocyclohexyl)-1,3-thiazol-2-amine;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-(5,5-difluoropiperidin-3-yl)-1,3-thiazol-2-amine;N-[4-[5-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3,3-difluoropiperidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid (CID 160966725) is 2-[(2-bromo-1,3-thiazol-5-yl)sulfanylmethyl]-5-tert-butyl-1,3-oxazole;tert-butyl 5-amino-3,3-difluoropiperidine-1-carboxylate;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-(3,3-difluorocyclohexyl)-1,3-thiazol-2-amine;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-(5,5-difluoropiperidin-3-yl)-1,3-thiazol-2-amine;N-[4-[5-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3,3-difluoropiperidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid.

What is the SMILES notation for 2-[(2-bromo-1,3-thiazol-5-yl)sulfanylmethyl]-5-tert-butyl-1,3-oxazole;tert-butyl 5-amino-3,3-difluoropiperidine-1-carboxylate;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-(3,3-difluorocyclohexyl)-1,3-thiazol-2-amine;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-(5,5-difluoropiperidin-3-yl)-1,3-thiazol-2-amine;N-[4-[5-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3,3-difluoropiperidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid?

The canonical SMILES for 2-[(2-bromo-1,3-thiazol-5-yl)sulfanylmethyl]-5-tert-butyl-1,3-oxazole;tert-butyl 5-amino-3,3-difluoropiperidine-1-carboxylate;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-(3,3-difluorocyclohexyl)-1,3-thiazol-2-amine;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-(5,5-difluoropiperidin-3-yl)-1,3-thiazol-2-amine;N-[4-[5-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3,3-difluoropiperidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid is C=CC(=O)Nc1ccc(C(=O)N2CC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)CC(F)(F)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)N1CC(N)CC(F)(F)C1.CC(C)(C)c1cnc(CSc2cnc(Br)s2)o1.CC(C)(C)c1cnc(CSc2cnc(NC3CCCC(F)(F)C3)s2)o1.CC(C)(C)c1cnc(CSc2cnc(NC3CNCC(F)(F)C3)s2)o1.

What is the InChIKey of 2-[(2-bromo-1,3-thiazol-5-yl)sulfanylmethyl]-5-tert-butyl-1,3-oxazole;tert-butyl 5-amino-3,3-difluoropiperidine-1-carboxylate;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-(3,3-difluorocyclohexyl)-1,3-thiazol-2-amine;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-(5,5-difluoropiperidin-3-yl)-1,3-thiazol-2-amine;N-[4-[5-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3,3-difluoropiperidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid?

The InChIKey is SXSJDIUWHQKKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O3S2.C17H23F2N3OS2.C16H22F2N4OS2.C11H13BrN2OS2.C10H18F2N2O2.C10H9NO3/c1-5-20(34)31-17-8-6-16(7-9-17)23(35)33-13-18(10-26(27,28)15-33)32-24-30-12-22(38-24)37-14-21-29-11-19(36-21)25(2,3)4;1-16(2,3)12-8-20-13(23-12)10-24-14-9-21-15(25-14)22-11-5-4-6-17(18,19)7-11;1-15(2,3)11-6-20-12(23-11)8-24-13-7-21-14(25-13)22-10-4-16(17,18)9-19-5-10;1-11(2,3)7-4-13-8(15-7)6-16-9-5-14-10(12)17-9;1-9(2,3)16-8(15)14-5-7(13)4-10(11,12)6-14;1-2-9(12)11-8-5-3-7(4-6-8)10(13)14/h5-9,11-12,18H,1,10,13-15H2,2-4H3,(H,30,32)(H,31,34);8-9,11H,4-7,10H2,1-3H3,(H,21,22);6-7,10,19H,4-5,8-9H2,1-3H3,(H,21,22);4-5H,6H2,1-3H3;7H,4-6,13H2,1-3H3;2-6H,1H2,(H,11,12)(H,13,14).

What are the key properties of 2-[(2-bromo-1,3-thiazol-5-yl)sulfanylmethyl]-5-tert-butyl-1,3-oxazole;tert-butyl 5-amino-3,3-difluoropiperidine-1-carboxylate;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-(3,3-difluorocyclohexyl)-1,3-thiazol-2-amine;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-(5,5-difluoropiperidin-3-yl)-1,3-thiazol-2-amine;N-[4-[5-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3,3-difluoropiperidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid?

2-[(2-bromo-1,3-thiazol-5-yl)sulfanylmethyl]-5-tert-butyl-1,3-oxazole;tert-butyl 5-amino-3,3-difluoropiperidine-1-carboxylate;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-(3,3-difluorocyclohexyl)-1,3-thiazol-2-amine;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-(5,5-difluoropiperidin-3-yl)-1,3-thiazol-2-amine;N-[4-[5-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3,3-difluoropiperidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid has a molecular weight of 2098.43 g/mol, XLogP of 23.23, 24 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-bromo-1,3-thiazol-5-yl)sulfanylmethyl]-5-tert-butyl-1,3-oxazole;tert-butyl 5-amino-3,3-difluoropiperidine-1-carboxylate;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-(3,3-difluorocyclohexyl)-1,3-thiazol-2-amine;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-(5,5-difluoropiperidin-3-yl)-1,3-thiazol-2-amine;N-[4-[5-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3,3-difluoropiperidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid is sourced from PubChem (CID 160966725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).