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

C38H40N4O3S — CID 25143560

IUPACN-[(1S)-2-[butyl(methyl)amino]-2-oxo-1-phenylethyl]-6-[[2-(4-tert-butylphenyl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide
SMILESCCCCN(C)C(=O)[C@@H](NC(=O)c1nc2ccc(NC(=O)c3ccccc3-c3ccc(C(C)(C)C)cc3)cc2s1)c1ccccc1
InChIInChI=1S/C38H40N4O3S/c1-6-7-23-42(5)37(45)33(26-13-9-8-10-14-26)41-35(44)36-40-31-22-21-28(24-32(31)46-36)39-34(43)30-16-12-11-15-29(30)25-17-19-27(20-18-25)38(2,3)4/h8-22,24,33H,6-7,23H2,1-5H3,(H,39,43)(H,41,44)/t33-/m0/s1
InChIKeyRYZZNBMOEDHYMV-XIFFEERXSA-N
MW632.83 g/mol
LogP8.24
Rot. Bonds10

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

N-[(1S)-2-[butyl(methyl)amino]-2-oxo-1-phenylethyl]-6-[[2-(4-tert-butylphenyl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide (PubChem CID 25143560) has the molecular formula C38H40N4O3S and a molecular weight of 632.83 g/mol. Its IUPAC name is N-[(1S)-2-[butyl(methyl)amino]-2-oxo-1-phenylethyl]-6-[[2-(4-tert-butylphenyl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[butyl(methyl)amino]-2-oxo-1-phenylethyl]-6-[[2-(4-tert-butylphenyl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide
PubChem CID25143560
Molecular FormulaC38H40N4O3S
Molecular Weight632.83 g/mol
Exact Mass632.28
IUPAC NameN-[(1S)-2-[butyl(methyl)amino]-2-oxo-1-phenylethyl]-6-[[2-(4-tert-butylphenyl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide
SMILESCCCCN(C)C(=O)[C@@H](NC(=O)c1nc2ccc(NC(=O)c3ccccc3-c3ccc(C(C)(C)C)cc3)cc2s1)c1ccccc1
InChIInChI=1S/C38H40N4O3S/c1-6-7-23-42(5)37(45)33(26-13-9-8-10-14-26)41-35(44)36-40-31-22-21-28(24-32(31)46-36)39-34(43)30-16-12-11-15-29(30)25-17-19-27(20-18-25)38(2,3)4/h8-22,24,33H,6-7,23H2,1-5H3,(H,39,43)(H,41,44)/t33-/m0/s1
InChIKeyRYZZNBMOEDHYMV-XIFFEERXSA-N
XLogP8.24
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.83
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[butyl(methyl)amino]-2-oxo-1-phenylethyl]-6-[[2-(4-tert-butylphenyl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[(1S)-2-[butyl(methyl)amino]-2-oxo-1-phenylethyl]-6-[[2-(4-tert-butylphenyl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide (CID 25143560) is N-[(1S)-2-[butyl(methyl)amino]-2-oxo-1-phenylethyl]-6-[[2-(4-tert-butylphenyl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-[butyl(methyl)amino]-2-oxo-1-phenylethyl]-6-[[2-(4-tert-butylphenyl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[(1S)-2-[butyl(methyl)amino]-2-oxo-1-phenylethyl]-6-[[2-(4-tert-butylphenyl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide is CCCCN(C)C(=O)[C@@H](NC(=O)c1nc2ccc(NC(=O)c3ccccc3-c3ccc(C(C)(C)C)cc3)cc2s1)c1ccccc1.
What is the InChIKey of N-[(1S)-2-[butyl(methyl)amino]-2-oxo-1-phenylethyl]-6-[[2-(4-tert-butylphenyl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide?
The InChIKey is RYZZNBMOEDHYMV-XIFFEERXSA-N. The full InChI is InChI=1S/C38H40N4O3S/c1-6-7-23-42(5)37(45)33(26-13-9-8-10-14-26)41-35(44)36-40-31-22-21-28(24-32(31)46-36)39-34(43)30-16-12-11-15-29(30)25-17-19-27(20-18-25)38(2,3)4/h8-22,24,33H,6-7,23H2,1-5H3,(H,39,43)(H,41,44)/t33-/m0/s1.
What are the key properties of N-[(1S)-2-[butyl(methyl)amino]-2-oxo-1-phenylethyl]-6-[[2-(4-tert-butylphenyl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide?
N-[(1S)-2-[butyl(methyl)amino]-2-oxo-1-phenylethyl]-6-[[2-(4-tert-butylphenyl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide has a molecular weight of 632.83 g/mol, XLogP of 8.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[butyl(methyl)amino]-2-oxo-1-phenylethyl]-6-[[2-(4-tert-butylphenyl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 25143560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).