N-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)benzamide

C38H38N4O3S — CID 25141705

IUPACN-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)benzamide
SMILESCC(C)c1ccc(-c2ccccc2C(=O)Nc2nc(-c3ccc(C(=O)N[C@H](C(=O)N(C)C(C)C)c4ccccc4)cc3)cs2)cc1
InChIInChI=1S/C38H38N4O3S/c1-24(2)26-15-17-27(18-16-26)31-13-9-10-14-32(31)36(44)41-38-39-33(23-46-38)28-19-21-30(22-20-28)35(43)40-34(29-11-7-6-8-12-29)37(45)42(5)25(3)4/h6-25,34H,1-5H3,(H,40,43)(H,39,41,44)/t34-/m0/s1
InChIKeyCBUCPQJVBZDESV-UMSFTDKQSA-N
MW630.81 g/mol
LogP8.19
Rot. Bonds10

About N-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)benzamide

N-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)benzamide (PubChem CID 25141705) has the molecular formula C38H38N4O3S and a molecular weight of 630.81 g/mol. Its IUPAC name is N-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)benzamide.

Molecular Properties

Compound NameN-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)benzamide
PubChem CID25141705
Molecular FormulaC38H38N4O3S
Molecular Weight630.81 g/mol
Exact Mass630.27
IUPAC NameN-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)benzamide
SMILESCC(C)c1ccc(-c2ccccc2C(=O)Nc2nc(-c3ccc(C(=O)N[C@H](C(=O)N(C)C(C)C)c4ccccc4)cc3)cs2)cc1
InChIInChI=1S/C38H38N4O3S/c1-24(2)26-15-17-27(18-16-26)31-13-9-10-14-32(31)36(44)41-38-39-33(23-46-38)28-19-21-30(22-20-28)35(43)40-34(29-11-7-6-8-12-29)37(45)42(5)25(3)4/h6-25,34H,1-5H3,(H,40,43)(H,39,41,44)/t34-/m0/s1
InChIKeyCBUCPQJVBZDESV-UMSFTDKQSA-N
XLogP8.19
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.81
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)benzamide with MolForge

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Related Compounds

2-(4-tert-butylphenyl)-N-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide
CID 25143568
2-methylsulfanyl-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide
CID 8610272
2-(4-tert-butylphenyl)-3-methyl-N-[4-[4-[[(1S)-2-[methyl(propyl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide
CID 25143565
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-propan-2-ylbenzamide
CID 4120073
4-[ethyl(phenyl)sulfamoyl]-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide
CID 3623280
N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 896408
1-N,3-N-bis[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide
CID 3495731
4-[benzyl(propan-2-yl)sulfamoyl]-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide
CID 16833562
4-propan-2-yloxy-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4118646
2,4-dichloro-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide
CID 5057994
4-(diethylsulfamoyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide
CID 998509
2-chloro-5-(dimethylsulfamoyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide
CID 24657619

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)benzamide?
The IUPAC name of N-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)benzamide (CID 25141705) is N-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)benzamide.
What is the SMILES notation for N-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)benzamide?
The canonical SMILES for N-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)benzamide is CC(C)c1ccc(-c2ccccc2C(=O)Nc2nc(-c3ccc(C(=O)N[C@H](C(=O)N(C)C(C)C)c4ccccc4)cc3)cs2)cc1.
What is the InChIKey of N-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)benzamide?
The InChIKey is CBUCPQJVBZDESV-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H38N4O3S/c1-24(2)26-15-17-27(18-16-26)31-13-9-10-14-32(31)36(44)41-38-39-33(23-46-38)28-19-21-30(22-20-28)35(43)40-34(29-11-7-6-8-12-29)37(45)42(5)25(3)4/h6-25,34H,1-5H3,(H,40,43)(H,39,41,44)/t34-/m0/s1.
What are the key properties of N-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)benzamide?
N-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)benzamide has a molecular weight of 630.81 g/mol, XLogP of 8.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 25141705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).