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

C42H39FN4O4S — CID 25143014

IUPAC6-[[2-(4-tert-butylphenyl)-3-methoxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide
SMILESCOc1cccc(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/C42H39FN4O4S/c1-42(2,3)29-18-16-27(17-19-29)36-32(12-9-13-34(36)51-5)38(48)44-31-22-23-33-35(24-31)52-40(45-33)39(49)46-37(28-10-7-6-8-11-28)41(50)47(4)25-26-14-20-30(43)21-15-26/h6-24,37H,25H2,1-5H3,(H,44,48)(H,46,49)/t37-/m0/s1
InChIKeyMDGWNJQWUKWDHE-QNGWXLTQSA-N
MW714.86 g/mol
LogP8.79
Rot. Bonds10

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

6-[[2-(4-tert-butylphenyl)-3-methoxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 25143014) has the molecular formula C42H39FN4O4S and a molecular weight of 714.86 g/mol. Its IUPAC name is 6-[[2-(4-tert-butylphenyl)-3-methoxybenzoyl]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-methoxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide
PubChem CID25143014
Molecular FormulaC42H39FN4O4S
Molecular Weight714.86 g/mol
Exact Mass714.27
IUPAC Name6-[[2-(4-tert-butylphenyl)-3-methoxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide
SMILESCOc1cccc(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/C42H39FN4O4S/c1-42(2,3)29-18-16-27(17-19-29)36-32(12-9-13-34(36)51-5)38(48)44-31-22-23-33-35(24-31)52-40(45-33)39(49)46-37(28-10-7-6-8-11-28)41(50)47(4)25-26-14-20-30(43)21-15-26/h6-24,37H,25H2,1-5H3,(H,44,48)(H,46,49)/t37-/m0/s1
InChIKeyMDGWNJQWUKWDHE-QNGWXLTQSA-N
XLogP8.79
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.86
LogP ≤ 58.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[[2-(4-tert-butylphenyl)-3-methoxybenzoyl]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-methoxybenzoyl]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-methoxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide (CID 25143014) is 6-[[2-(4-tert-butylphenyl)-3-methoxybenzoyl]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-methoxybenzoyl]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-methoxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide is COc1cccc(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-methoxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is MDGWNJQWUKWDHE-QNGWXLTQSA-N. The full InChI is InChI=1S/C42H39FN4O4S/c1-42(2,3)29-18-16-27(17-19-29)36-32(12-9-13-34(36)51-5)38(48)44-31-22-23-33-35(24-31)52-40(45-33)39(49)46-37(28-10-7-6-8-11-28)41(50)47(4)25-26-14-20-30(43)21-15-26/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-methoxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide?
6-[[2-(4-tert-butylphenyl)-3-methoxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 714.86 g/mol, XLogP of 8.79, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-tert-butylphenyl)-3-methoxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 25143014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).