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

C26H29ClN4OS — CID 42780420

IUPAC2-[[(3-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-diethyl-1,3-thiazole-4-carboxamide
SMILESCCN(CC)C(=O)c1csc(CN(CCc2c[nH]c3ccccc23)Cc2cccc(Cl)c2)n1
InChIInChI=1S/C26H29ClN4OS/c1-3-31(4-2)26(32)24-18-33-25(29-24)17-30(16-19-8-7-9-21(27)14-19)13-12-20-15-28-23-11-6-5-10-22(20)23/h5-11,14-15,18,28H,3-4,12-13,16-17H2,1-2H3
InChIKeyZJVLIKSFJSFTPC-UHFFFAOYSA-N
MW481.07 g/mol
LogP6.00
Rot. Bonds10

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

2-[[(3-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-diethyl-1,3-thiazole-4-carboxamide (PubChem CID 42780420) has the molecular formula C26H29ClN4OS and a molecular weight of 481.07 g/mol. Its IUPAC name is 2-[[(3-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-diethyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(3-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-diethyl-1,3-thiazole-4-carboxamide
PubChem CID42780420
Molecular FormulaC26H29ClN4OS
Molecular Weight481.07 g/mol
Exact Mass480.18
IUPAC Name2-[[(3-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-diethyl-1,3-thiazole-4-carboxamide
SMILESCCN(CC)C(=O)c1csc(CN(CCc2c[nH]c3ccccc23)Cc2cccc(Cl)c2)n1
InChIInChI=1S/C26H29ClN4OS/c1-3-31(4-2)26(32)24-18-33-25(29-24)17-30(16-19-8-7-9-21(27)14-19)13-12-20-15-28-23-11-6-5-10-22(20)23/h5-11,14-15,18,28H,3-4,12-13,16-17H2,1-2H3
InChIKeyZJVLIKSFJSFTPC-UHFFFAOYSA-N
XLogP6.00
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.07
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 93114872
2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 4057251
(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-[[(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-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 1030930
N-benzyl-N-[(3-chlorophenyl)methyl]-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 59768212
[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
2-(aminomethyl)-N-[(3-chlorophenyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 66377068
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
2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4639428
N,N-diethyl-4-[2-(1H-indol-3-yl)ethylamino]pyridine-2-carboxamide
CID 109215333
2-(aminomethyl)-N-[(3-chlorophenyl)methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide;hydrochloride
CID 119723226

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-diethyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(3-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-diethyl-1,3-thiazole-4-carboxamide (CID 42780420) is 2-[[(3-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-diethyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(3-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-diethyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(3-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-diethyl-1,3-thiazole-4-carboxamide is CCN(CC)C(=O)c1csc(CN(CCc2c[nH]c3ccccc23)Cc2cccc(Cl)c2)n1.
What is the InChIKey of 2-[[(3-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-diethyl-1,3-thiazole-4-carboxamide?
The InChIKey is ZJVLIKSFJSFTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4OS/c1-3-31(4-2)26(32)24-18-33-25(29-24)17-30(16-19-8-7-9-21(27)14-19)13-12-20-15-28-23-11-6-5-10-22(20)23/h5-11,14-15,18,28H,3-4,12-13,16-17H2,1-2H3.
What are the key properties of 2-[[(3-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-diethyl-1,3-thiazole-4-carboxamide?
2-[[(3-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-diethyl-1,3-thiazole-4-carboxamide has a molecular weight of 481.07 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-diethyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42780420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).