N-[[1-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide

C32H36N4O2S — CID 42788469

IUPACN-[[1-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
SMILESCCCN(Cc1cccn1Cc1nc(C(=O)N2CCC(Cc3ccccc3)CC2)cs1)C(=O)c1ccccc1
InChIInChI=1S/C32H36N4O2S/c1-2-17-36(31(37)27-12-7-4-8-13-27)22-28-14-9-18-35(28)23-30-33-29(24-39-30)32(38)34-19-15-26(16-20-34)21-25-10-5-3-6-11-25/h3-14,18,24,26H,2,15-17,19-23H2,1H3
InChIKeyZBDOAZLDNKRWEF-UHFFFAOYSA-N
MW540.73 g/mol
LogP6.14
Rot. Bonds10

About N-[[1-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide

N-[[1-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide (PubChem CID 42788469) has the molecular formula C32H36N4O2S and a molecular weight of 540.73 g/mol. Its IUPAC name is N-[[1-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide.

Molecular Properties

Compound NameN-[[1-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
PubChem CID42788469
Molecular FormulaC32H36N4O2S
Molecular Weight540.73 g/mol
Exact Mass540.26
IUPAC NameN-[[1-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
SMILESCCCN(Cc1cccn1Cc1nc(C(=O)N2CCC(Cc3ccccc3)CC2)cs1)C(=O)c1ccccc1
InChIInChI=1S/C32H36N4O2S/c1-2-17-36(31(37)27-12-7-4-8-13-27)22-28-14-9-18-35(28)23-30-33-29(24-39-30)32(38)34-19-15-26(16-20-34)21-25-10-5-3-6-11-25/h3-14,18,24,26H,2,15-17,19-23H2,1H3
InChIKeyZBDOAZLDNKRWEF-UHFFFAOYSA-N
XLogP6.14
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.73
LogP ≤ 56.14
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-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4313067
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-propyl-1,3-thiazole-4-carboxamide
CID 7264844
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
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-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 42788470
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 42788460
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
2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 42788462
N-(1,2-diphenylethyl)-2-[[2-[[(4-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 3965414
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
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzylpiperidin-1-yl)methanone
CID 120616229

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide?
The IUPAC name of N-[[1-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide (CID 42788469) is N-[[1-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide.
What is the SMILES notation for N-[[1-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide?
The canonical SMILES for N-[[1-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide is CCCN(Cc1cccn1Cc1nc(C(=O)N2CCC(Cc3ccccc3)CC2)cs1)C(=O)c1ccccc1.
What is the InChIKey of N-[[1-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide?
The InChIKey is ZBDOAZLDNKRWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O2S/c1-2-17-36(31(37)27-12-7-4-8-13-27)22-28-14-9-18-35(28)23-30-33-29(24-39-30)32(38)34-19-15-26(16-20-34)21-25-10-5-3-6-11-25/h3-14,18,24,26H,2,15-17,19-23H2,1H3.
What are the key properties of N-[[1-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide?
N-[[1-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide has a molecular weight of 540.73 g/mol, XLogP of 6.14, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide is sourced from PubChem (CID 42788469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).