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

C38H40N4O3S — CID 25143420

IUPAC6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-oxo-2-(pentylamino)-1-phenylethyl]-1,3-benzothiazole-2-carboxamide
SMILESCCCCCNC(=O)[C@@H](NC(=O)c1nc2ccc(NC(=O)c3ccccc3-c3ccc(C(C)(C)C)cc3)cc2s1)c1ccccc1
InChIInChI=1S/C38H40N4O3S/c1-5-6-12-23-39-35(44)33(26-13-8-7-9-14-26)42-36(45)37-41-31-22-21-28(24-32(31)46-37)40-34(43)30-16-11-10-15-29(30)25-17-19-27(20-18-25)38(2,3)4/h7-11,13-22,24,33H,5-6,12,23H2,1-4H3,(H,39,44)(H,40,43)(H,42,45)/t33-/m0/s1
InChIKeyYOJJTFMIMJUTSB-XIFFEERXSA-N
MW632.83 g/mol
LogP8.29
Rot. Bonds11

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

6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-oxo-2-(pentylamino)-1-phenylethyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 25143420) has the molecular formula C38H40N4O3S and a molecular weight of 632.83 g/mol. Its IUPAC name is 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-oxo-2-(pentylamino)-1-phenylethyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound Name6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-oxo-2-(pentylamino)-1-phenylethyl]-1,3-benzothiazole-2-carboxamide
PubChem CID25143420
Molecular FormulaC38H40N4O3S
Molecular Weight632.83 g/mol
Exact Mass632.28
IUPAC Name6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-oxo-2-(pentylamino)-1-phenylethyl]-1,3-benzothiazole-2-carboxamide
SMILESCCCCCNC(=O)[C@@H](NC(=O)c1nc2ccc(NC(=O)c3ccccc3-c3ccc(C(C)(C)C)cc3)cc2s1)c1ccccc1
InChIInChI=1S/C38H40N4O3S/c1-5-6-12-23-39-35(44)33(26-13-8-7-9-14-26)42-36(45)37-41-31-22-21-28(24-32(31)46-37)40-34(43)30-16-11-10-15-29(30)25-17-19-27(20-18-25)38(2,3)4/h7-11,13-22,24,33H,5-6,12,23H2,1-4H3,(H,39,44)(H,40,43)(H,42,45)/t33-/m0/s1
InChIKeyYOJJTFMIMJUTSB-XIFFEERXSA-N
XLogP8.29
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.83
LogP ≤ 58.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11227031
(2S)-N-[(1S)-1-[4-(aminomethyl)cyclohexyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11192255
N-({[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}methyl)-N-[2-methyl-2-(3-methylphenyl)propyl]-3-phenylpropanamide
CID 11331068
N-[2-(Aminomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide
CID 11209975
6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide
CID 24881114
6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide
CID 25141701
N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-benzothiazole-2-carboxamide
CID 25141702
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
(S)-6-(2-(4-tert-butylthiazol-2-yl)benzamido)-N-(2-((4-fluorobenzyl)(methyl)amino)-2-oxo-1-phenylethyl)benzo[d]thiazole-2-carboxamide
CID 25142355
6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide
CID 25143283
N-[(1S)-2-[butyl(methyl)amino]-2-oxo-1-phenylethyl]-6-[[2-(4-tert-butylphenyl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide
CID 25143560
6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide
CID 25143561

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-oxo-2-(pentylamino)-1-phenylethyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-oxo-2-(pentylamino)-1-phenylethyl]-1,3-benzothiazole-2-carboxamide (CID 25143420) is 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-oxo-2-(pentylamino)-1-phenylethyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-oxo-2-(pentylamino)-1-phenylethyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-oxo-2-(pentylamino)-1-phenylethyl]-1,3-benzothiazole-2-carboxamide is CCCCCNC(=O)[C@@H](NC(=O)c1nc2ccc(NC(=O)c3ccccc3-c3ccc(C(C)(C)C)cc3)cc2s1)c1ccccc1.
What is the InChIKey of 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-oxo-2-(pentylamino)-1-phenylethyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is YOJJTFMIMJUTSB-XIFFEERXSA-N. The full InChI is InChI=1S/C38H40N4O3S/c1-5-6-12-23-39-35(44)33(26-13-8-7-9-14-26)42-36(45)37-41-31-22-21-28(24-32(31)46-37)40-34(43)30-16-11-10-15-29(30)25-17-19-27(20-18-25)38(2,3)4/h7-11,13-22,24,33H,5-6,12,23H2,1-4H3,(H,39,44)(H,40,43)(H,42,45)/t33-/m0/s1.
What are the key properties of 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-oxo-2-(pentylamino)-1-phenylethyl]-1,3-benzothiazole-2-carboxamide?
6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-oxo-2-(pentylamino)-1-phenylethyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 632.83 g/mol, XLogP of 8.29, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-oxo-2-(pentylamino)-1-phenylethyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 25143420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).