N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-(4-propan-2-ylphenyl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide

C40H35FN4O3S — CID 42636936

About N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-(4-propan-2-ylphenyl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide

N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-(4-propan-2-ylphenyl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide (PubChem CID 42636936) has the molecular formula C40H35FN4O3S and a molecular weight of 670.81 g/mol. Its IUPAC name is N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-(4-propan-2-ylphenyl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-(4-propan-2-ylphenyl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide
• PubChem CID: 42636936
• Molecular Formula: C40H35FN4O3S
• Molecular Weight: 670.81 g/mol
• Exact Mass: 670.24
• IUPAC Name: N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-(4-propan-2-ylphenyl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide
• SMILES: CC(C)c1ccc(-c2ccccc2C(=O)Nc2ccc3nc(C(=O)N[C@H](C(=O)N(C)Cc4ccc(F)cc4)c4ccccc4)sc3c2)cc1
• InChI: InChI=1S/C40H35FN4O3S/c1-25(2)27-15-17-28(18-16-27)32-11-7-8-12-33(32)37(46)42-31-21-22-34-35(23-31)49-39(43-34)38(47)44-36(29-9-5-4-6-10-29)40(48)45(3)24-26-13-19-30(41)20-14-26/h4-23,25,36H,24H2,1-3H3,(H,42,46)(H,44,47)/t36-/m0/s1
• InChIKey: MGKXNXRWRYGCCT-BHVANESWSA-N
• XLogP: 8.61
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.81
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-(4-propan-2-ylphenyl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide?

The IUPAC name of N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-(4-propan-2-ylphenyl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide (CID 42636936) is N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-(4-propan-2-ylphenyl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide.

What is the SMILES notation for N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-(4-propan-2-ylphenyl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide?

The canonical SMILES for N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-(4-propan-2-ylphenyl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide is CC(C)c1ccc(-c2ccccc2C(=O)Nc2ccc3nc(C(=O)N[C@H](C(=O)N(C)Cc4ccc(F)cc4)c4ccccc4)sc3c2)cc1.

What is the InChIKey of N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-(4-propan-2-ylphenyl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide?

The InChIKey is MGKXNXRWRYGCCT-BHVANESWSA-N. The full InChI is InChI=1S/C40H35FN4O3S/c1-25(2)27-15-17-28(18-16-27)32-11-7-8-12-33(32)37(46)42-31-21-22-34-35(23-31)49-39(43-34)38(47)44-36(29-9-5-4-6-10-29)40(48)45(3)24-26-13-19-30(41)20-14-26/h4-23,25,36H,24H2,1-3H3,(H,42,46)(H,44,47)/t36-/m0/s1.

What are the key properties of N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-(4-propan-2-ylphenyl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide?

N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-(4-propan-2-ylphenyl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide has a molecular weight of 670.81 g/mol, XLogP of 8.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-(4-propan-2-ylphenyl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 42636936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).