N-[4-[1-(2-amino-1,3-benzothiazol-6-yl)prop-2-enylsulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-fluoro-2-methylbenzamide

C32H37FN4O4S2 — CID 174568038

About N-[4-[1-(2-amino-1,3-benzothiazol-6-yl)prop-2-enylsulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-fluoro-2-methylbenzamide

N-[4-[1-(2-amino-1,3-benzothiazol-6-yl)prop-2-enylsulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-fluoro-2-methylbenzamide (PubChem CID 174568038) has the molecular formula C32H37FN4O4S2 and a molecular weight of 624.80 g/mol. Its IUPAC name is N-[4-[1-(2-amino-1,3-benzothiazol-6-yl)prop-2-enylsulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-fluoro-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[1-(2-amino-1,3-benzothiazol-6-yl)prop-2-enylsulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-fluoro-2-methylbenzamide
• PubChem CID: 174568038
• Molecular Formula: C32H37FN4O4S2
• Molecular Weight: 624.80 g/mol
• Exact Mass: 624.22
• IUPAC Name: N-[4-[1-(2-amino-1,3-benzothiazol-6-yl)prop-2-enylsulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-fluoro-2-methylbenzamide
• SMILES: C=CC(c1ccc2nc(N)sc2c1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)c1cccc(F)c1C
• InChI: InChI=1S/C32H37FN4O4S2/c1-5-30(23-14-15-26-29(17-23)42-32(34)36-26)43(40,41)37(18-20(2)3)19-28(38)27(16-22-10-7-6-8-11-22)35-31(39)24-12-9-13-25(33)21(24)4/h5-15,17,20,27-28,30,38H,1,16,18-19H2,2-4H3,(H2,34,36)(H,35,39)
• InChIKey: QMILXVFADCUKTK-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 125.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.80
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2-amino-1,3-benzothiazol-6-yl)prop-2-enylsulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-fluoro-2-methylbenzamide?

The IUPAC name of N-[4-[1-(2-amino-1,3-benzothiazol-6-yl)prop-2-enylsulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-fluoro-2-methylbenzamide (CID 174568038) is N-[4-[1-(2-amino-1,3-benzothiazol-6-yl)prop-2-enylsulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-fluoro-2-methylbenzamide.

What is the SMILES notation for N-[4-[1-(2-amino-1,3-benzothiazol-6-yl)prop-2-enylsulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-fluoro-2-methylbenzamide?

The canonical SMILES for N-[4-[1-(2-amino-1,3-benzothiazol-6-yl)prop-2-enylsulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-fluoro-2-methylbenzamide is C=CC(c1ccc2nc(N)sc2c1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)c1cccc(F)c1C.

What is the InChIKey of N-[4-[1-(2-amino-1,3-benzothiazol-6-yl)prop-2-enylsulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-fluoro-2-methylbenzamide?

The InChIKey is QMILXVFADCUKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN4O4S2/c1-5-30(23-14-15-26-29(17-23)42-32(34)36-26)43(40,41)37(18-20(2)3)19-28(38)27(16-22-10-7-6-8-11-22)35-31(39)24-12-9-13-25(33)21(24)4/h5-15,17,20,27-28,30,38H,1,16,18-19H2,2-4H3,(H2,34,36)(H,35,39).

What are the key properties of N-[4-[1-(2-amino-1,3-benzothiazol-6-yl)prop-2-enylsulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-fluoro-2-methylbenzamide?

N-[4-[1-(2-amino-1,3-benzothiazol-6-yl)prop-2-enylsulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-fluoro-2-methylbenzamide has a molecular weight of 624.80 g/mol, XLogP of 5.24, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-(2-amino-1,3-benzothiazol-6-yl)prop-2-enylsulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-fluoro-2-methylbenzamide is sourced from PubChem (CID 174568038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).