2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide

C35H36N4O2S — CID 4313067

IUPAC2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
SMILESCCCN(Cc1cccn1Cc1nc(C(=O)N(CCc2ccccc2)Cc2ccccc2)cs1)C(=O)c1ccccc1
InChIInChI=1S/C35H36N4O2S/c1-2-21-38(34(40)30-17-10-5-11-18-30)25-31-19-12-22-37(31)26-33-36-32(27-42-33)35(41)39(24-29-15-8-4-9-16-29)23-20-28-13-6-3-7-14-28/h3-19,22,27H,2,20-21,23-26H2,1H3
InChIKeyQESHUYNNPAYEAB-UHFFFAOYSA-N
MW576.77 g/mol
LogP6.93
Rot. Bonds13

About 2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide

2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 4313067) has the molecular formula C35H36N4O2S and a molecular weight of 576.77 g/mol. Its IUPAC name is 2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
PubChem CID4313067
Molecular FormulaC35H36N4O2S
Molecular Weight576.77 g/mol
Exact Mass576.26
IUPAC Name2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
SMILESCCCN(Cc1cccn1Cc1nc(C(=O)N(CCc2ccccc2)Cc2ccccc2)cs1)C(=O)c1ccccc1
InChIInChI=1S/C35H36N4O2S/c1-2-21-38(34(40)30-17-10-5-11-18-30)25-31-19-12-22-37(31)26-33-36-32(27-42-33)35(41)39(24-29-15-8-4-9-16-29)23-20-28-13-6-3-7-14-28/h3-19,22,27H,2,20-21,23-26H2,1H3
InChIKeyQESHUYNNPAYEAB-UHFFFAOYSA-N
XLogP6.93
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.77
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 7264844
2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide
CID 42788464
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
N-[[1-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
CID 42788469
2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 42788462
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 42788460
N-(1,2-diphenylethyl)-2-[[2-[[(4-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 3965414
N-(2-fluorophenyl)-2-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 42788403
N-[[1-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide
CID 4557345
N-(1,2-diphenylethyl)-2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 5023867
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
CID 42763924

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide (CID 4313067) is 2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide is CCCN(Cc1cccn1Cc1nc(C(=O)N(CCc2ccccc2)Cc2ccccc2)cs1)C(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is QESHUYNNPAYEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O2S/c1-2-21-38(34(40)30-17-10-5-11-18-30)25-31-19-12-22-37(31)26-33-36-32(27-42-33)35(41)39(24-29-15-8-4-9-16-29)23-20-28-13-6-3-7-14-28/h3-19,22,27H,2,20-21,23-26H2,1H3.
What are the key properties of 2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 576.77 g/mol, XLogP of 6.93, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4313067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).