6-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide

C42H39FN4O3S — CID 25142077

IUPAC6-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide
SMILESCc1cccc(C(=O)Nc2ccc3nc(C(=O)N[C@H](C(=O)N(C)Cc4ccc(F)cc4)c4ccccc4)sc3c2)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C42H39FN4O3S/c1-26-10-9-13-33(36(26)28-16-18-30(19-17-28)42(2,3)4)38(48)44-32-22-23-34-35(24-32)51-40(45-34)39(49)46-37(29-11-7-6-8-12-29)41(50)47(5)25-27-14-20-31(43)21-15-27/h6-24,37H,25H2,1-5H3,(H,44,48)(H,46,49)/t37-/m0/s1
InChIKeyIYKSPPIWXLSNMH-QNGWXLTQSA-N
MW698.86 g/mol
LogP9.09
Rot. Bonds9

About 6-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide

6-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 25142077) has the molecular formula C42H39FN4O3S and a molecular weight of 698.86 g/mol. Its IUPAC name is 6-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound Name6-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide
PubChem CID25142077
Molecular FormulaC42H39FN4O3S
Molecular Weight698.86 g/mol
Exact Mass698.27
IUPAC Name6-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide
SMILESCc1cccc(C(=O)Nc2ccc3nc(C(=O)N[C@H](C(=O)N(C)Cc4ccc(F)cc4)c4ccccc4)sc3c2)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C42H39FN4O3S/c1-26-10-9-13-33(36(26)28-16-18-30(19-17-28)42(2,3)4)38(48)44-32-22-23-34-35(24-32)51-40(45-34)39(49)46-37(29-11-7-6-8-12-29)41(50)47(5)25-27-14-20-31(43)21-15-27/h6-24,37H,25H2,1-5H3,(H,44,48)(H,46,49)/t37-/m0/s1
InChIKeyIYKSPPIWXLSNMH-QNGWXLTQSA-N
XLogP9.09
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.86
LogP ≤ 59.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of 6-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide (CID 25142077) is 6-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for 6-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for 6-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide is Cc1cccc(C(=O)Nc2ccc3nc(C(=O)N[C@H](C(=O)N(C)Cc4ccc(F)cc4)c4ccccc4)sc3c2)c1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 6-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is IYKSPPIWXLSNMH-QNGWXLTQSA-N. The full InChI is InChI=1S/C42H39FN4O3S/c1-26-10-9-13-33(36(26)28-16-18-30(19-17-28)42(2,3)4)38(48)44-32-22-23-34-35(24-32)51-40(45-34)39(49)46-37(29-11-7-6-8-12-29)41(50)47(5)25-27-14-20-31(43)21-15-27/h6-24,37H,25H2,1-5H3,(H,44,48)(H,46,49)/t37-/m0/s1.
What are the key properties of 6-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide?
6-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 698.86 g/mol, XLogP of 9.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 25142077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).