N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide

C26H29ClN4OS — CID 93114872

IUPACN-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCC[C@H](C)NC(=O)c1csc(CN(CCc2c[nH]c3ccccc23)Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C26H29ClN4OS/c1-3-18(2)29-26(32)24-17-33-25(30-24)16-31(15-19-8-10-21(27)11-9-19)13-12-20-14-28-23-7-5-4-6-22(20)23/h4-11,14,17-18,28H,3,12-13,15-16H2,1-2H3,(H,29,32)/t18-/m0/s1
InChIKeyFVLDAULMBOODLN-SFHVURJKSA-N
MW481.07 g/mol
LogP6.05
Rot. Bonds10

About N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide

N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 93114872) has the molecular formula C26H29ClN4OS and a molecular weight of 481.07 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID93114872
Molecular FormulaC26H29ClN4OS
Molecular Weight481.07 g/mol
Exact Mass480.18
IUPAC NameN-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCC[C@H](C)NC(=O)c1csc(CN(CCc2c[nH]c3ccccc23)Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C26H29ClN4OS/c1-3-18(2)29-26(32)24-17-33-25(30-24)16-31(15-19-8-10-21(27)11-9-19)13-12-20-14-28-23-7-5-4-6-22(20)23/h4-11,14,17-18,28H,3,12-13,15-16H2,1-2H3,(H,29,32)/t18-/m0/s1
InChIKeyFVLDAULMBOODLN-SFHVURJKSA-N
XLogP6.05
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.07
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 4057251
2-[[(3-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-diethyl-1,3-thiazole-4-carboxamide
CID 42780420
N-[(2R)-butan-2-yl]-2-[[2-(1H-indol-3-yl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157211
2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4639428
[2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1030923
(2,6-dimethylmorpholin-4-yl)-[2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
CID 42780358
2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 1030930
[2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 42780365
N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 1199385
2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1032326
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 1030933
N-butyl-2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 3924207

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide (CID 93114872) is N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide is CC[C@H](C)NC(=O)c1csc(CN(CCc2c[nH]c3ccccc23)Cc2ccc(Cl)cc2)n1.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is FVLDAULMBOODLN-SFHVURJKSA-N. The full InChI is InChI=1S/C26H29ClN4OS/c1-3-18(2)29-26(32)24-17-33-25(30-24)16-31(15-19-8-10-21(27)11-9-19)13-12-20-14-28-23-7-5-4-6-22(20)23/h4-11,14,17-18,28H,3,12-13,15-16H2,1-2H3,(H,29,32)/t18-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide?
N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 481.07 g/mol, XLogP of 6.05, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 93114872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).