2-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide

C25H31ClN4O2S — CID 42788487

IUPAC2-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
SMILESCCCN(Cc1cccn1Cc1nc(C(=O)NCCC(C)C)cs1)C(=O)c1ccccc1Cl
InChIInChI=1S/C25H31ClN4O2S/c1-4-13-30(25(32)20-9-5-6-10-21(20)26)15-19-8-7-14-29(19)16-23-28-22(17-33-23)24(31)27-12-11-18(2)3/h5-10,14,17-18H,4,11-13,15-16H2,1-3H3,(H,27,31)
InChIKeyCXPBUWMCCVRIGI-UHFFFAOYSA-N
MW487.07 g/mol
LogP5.47
Rot. Bonds11

About 2-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide

2-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide (PubChem CID 42788487) has the molecular formula C25H31ClN4O2S and a molecular weight of 487.07 g/mol. Its IUPAC name is 2-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
PubChem CID42788487
Molecular FormulaC25H31ClN4O2S
Molecular Weight487.07 g/mol
Exact Mass486.19
IUPAC Name2-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
SMILESCCCN(Cc1cccn1Cc1nc(C(=O)NCCC(C)C)cs1)C(=O)c1ccccc1Cl
InChIInChI=1S/C25H31ClN4O2S/c1-4-13-30(25(32)20-9-5-6-10-21(20)26)15-19-8-7-14-29(19)16-23-28-22(17-33-23)24(31)27-12-11-18(2)3/h5-10,14,17-18H,4,11-13,15-16H2,1-3H3,(H,27,31)
InChIKeyCXPBUWMCCVRIGI-UHFFFAOYSA-N
XLogP5.47
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.07
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 42788432
2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 7264844
N-[2-(2,4-dichlorophenyl)ethyl]-2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 3993765
N-(3,4-dimethylphenyl)-2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 42788440
2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide
CID 42788464
2-chloro-N-[[1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
CID 4234180
N-(1,2-diphenylethyl)-2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 5023867
2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide
CID 7330667
2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 42788470
2-chloro-N-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
CID 4692272
N-butan-2-yl-2-[[2-[[propyl(thiophene-2-carbonyl)amino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 42666212
N-(2-fluorophenyl)-2-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 42788403

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide (CID 42788487) is 2-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide is CCCN(Cc1cccn1Cc1nc(C(=O)NCCC(C)C)cs1)C(=O)c1ccccc1Cl.
What is the InChIKey of 2-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
The InChIKey is CXPBUWMCCVRIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O2S/c1-4-13-30(25(32)20-9-5-6-10-21(20)26)15-19-8-7-14-29(19)16-23-28-22(17-33-23)24(31)27-12-11-18(2)3/h5-10,14,17-18H,4,11-13,15-16H2,1-3H3,(H,27,31).
What are the key properties of 2-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
2-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide has a molecular weight of 487.07 g/mol, XLogP of 5.47, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42788487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).