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

C32H30N4O2S — CID 143737072

IUPACN-(2-amino-2-oxo-1-phenylethyl)-6-[2-(4-tert-butylphenyl)anilino]-1,3-benzothiazole-2-carboxamide
SMILESCC(C)(C)c1ccc(-c2ccccc2Nc2ccc3nc(C(=O)NC(C(N)=O)c4ccccc4)sc3c2)cc1
InChIInChI=1S/C32H30N4O2S/c1-32(2,3)22-15-13-20(14-16-22)24-11-7-8-12-25(24)34-23-17-18-26-27(19-23)39-31(35-26)30(38)36-28(29(33)37)21-9-5-4-6-10-21/h4-19,28,34H,1-3H3,(H2,33,37)(H,36,38)
InChIKeyWEYPBWYXQMJZSE-UHFFFAOYSA-N
MW534.69 g/mol
LogP6.96
Rot. Bonds7

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

N-(2-amino-2-oxo-1-phenylethyl)-6-[2-(4-tert-butylphenyl)anilino]-1,3-benzothiazole-2-carboxamide (PubChem CID 143737072) has the molecular formula C32H30N4O2S and a molecular weight of 534.69 g/mol. Its IUPAC name is N-(2-amino-2-oxo-1-phenylethyl)-6-[2-(4-tert-butylphenyl)anilino]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxo-1-phenylethyl)-6-[2-(4-tert-butylphenyl)anilino]-1,3-benzothiazole-2-carboxamide
PubChem CID143737072
Molecular FormulaC32H30N4O2S
Molecular Weight534.69 g/mol
Exact Mass534.21
IUPAC NameN-(2-amino-2-oxo-1-phenylethyl)-6-[2-(4-tert-butylphenyl)anilino]-1,3-benzothiazole-2-carboxamide
SMILESCC(C)(C)c1ccc(-c2ccccc2Nc2ccc3nc(C(=O)NC(C(N)=O)c4ccccc4)sc3c2)cc1
InChIInChI=1S/C32H30N4O2S/c1-32(2,3)22-15-13-20(14-16-22)24-11-7-8-12-25(24)34-23-17-18-26-27(19-23)39-31(35-26)30(38)36-28(29(33)37)21-9-5-4-6-10-21/h4-19,28,34H,1-3H3,(H2,33,37)(H,36,38)
InChIKeyWEYPBWYXQMJZSE-UHFFFAOYSA-N
XLogP6.96
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.69
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
CID 11365611
(2R)-N-[(1S)-1-{[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]carbamoyl}-2-phenylethyl]-3-phenyl-2-(phenylmethane)sulfonamidopropanamide
CID 23644680
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide
CID 23646587
(2S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11179962
(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
(2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-6-(methylamino)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11261159
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
(2S)-N-[(2R)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11386863
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-3-methyl-2-[(2R)-2-(methylamino)-3-phenylpropanamido]butanamide
CID 23646593
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

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxo-1-phenylethyl)-6-[2-(4-tert-butylphenyl)anilino]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-(2-amino-2-oxo-1-phenylethyl)-6-[2-(4-tert-butylphenyl)anilino]-1,3-benzothiazole-2-carboxamide (CID 143737072) is N-(2-amino-2-oxo-1-phenylethyl)-6-[2-(4-tert-butylphenyl)anilino]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxo-1-phenylethyl)-6-[2-(4-tert-butylphenyl)anilino]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-(2-amino-2-oxo-1-phenylethyl)-6-[2-(4-tert-butylphenyl)anilino]-1,3-benzothiazole-2-carboxamide is CC(C)(C)c1ccc(-c2ccccc2Nc2ccc3nc(C(=O)NC(C(N)=O)c4ccccc4)sc3c2)cc1.
What is the InChIKey of N-(2-amino-2-oxo-1-phenylethyl)-6-[2-(4-tert-butylphenyl)anilino]-1,3-benzothiazole-2-carboxamide?
The InChIKey is WEYPBWYXQMJZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O2S/c1-32(2,3)22-15-13-20(14-16-22)24-11-7-8-12-25(24)34-23-17-18-26-27(19-23)39-31(35-26)30(38)36-28(29(33)37)21-9-5-4-6-10-21/h4-19,28,34H,1-3H3,(H2,33,37)(H,36,38).
What are the key properties of N-(2-amino-2-oxo-1-phenylethyl)-6-[2-(4-tert-butylphenyl)anilino]-1,3-benzothiazole-2-carboxamide?
N-(2-amino-2-oxo-1-phenylethyl)-6-[2-(4-tert-butylphenyl)anilino]-1,3-benzothiazole-2-carboxamide has a molecular weight of 534.69 g/mol, XLogP of 6.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxo-1-phenylethyl)-6-[2-(4-tert-butylphenyl)anilino]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 143737072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).