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

C32H36ClN5O3S — CID 4692272

IUPAC2-chloro-N-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
SMILESCCCN(Cc1cccn1Cc1nc(C(=O)N2CCN(c3ccccc3OCC)CC2)cs1)C(=O)c1ccccc1Cl
InChIInChI=1S/C32H36ClN5O3S/c1-3-15-38(31(39)25-11-5-6-12-26(25)33)21-24-10-9-16-37(24)22-30-34-27(23-42-30)32(40)36-19-17-35(18-20-36)28-13-7-8-14-29(28)41-4-2/h5-14,16,23H,3-4,15,17-22H2,1-2H3
InChIKeyOIYHELRWGTXKNR-UHFFFAOYSA-N
MW606.19 g/mol
LogP6.06
Rot. Bonds11

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

2-chloro-N-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide (PubChem CID 4692272) has the molecular formula C32H36ClN5O3S and a molecular weight of 606.19 g/mol. Its IUPAC name is 2-chloro-N-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
PubChem CID4692272
Molecular FormulaC32H36ClN5O3S
Molecular Weight606.19 g/mol
Exact Mass605.22
IUPAC Name2-chloro-N-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
SMILESCCCN(Cc1cccn1Cc1nc(C(=O)N2CCN(c3ccccc3OCC)CC2)cs1)C(=O)c1ccccc1Cl
InChIInChI=1S/C32H36ClN5O3S/c1-3-15-38(31(39)25-11-5-6-12-26(25)33)21-24-10-9-16-37(24)22-30-34-27(23-42-30)32(40)36-19-17-35(18-20-36)28-13-7-8-14-29(28)41-4-2/h5-14,16,23H,3-4,15,17-22H2,1-2H3
InChIKeyOIYHELRWGTXKNR-UHFFFAOYSA-N
XLogP6.06
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.19
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-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-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 42788487
N-[[1-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
CID 42788469
N-[[1-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide
CID 3883280
2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 42788432
3-(2,6-dimethylphenyl)-1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)urea
CID 5030857
2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4313067
N-[2-(2,4-dichlorophenyl)ethyl]-2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 3993765
N-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide
CID 4590268
2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 7264844
N-(3,4-dimethylphenyl)-2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 42788440

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide?
The IUPAC name of 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) is 2-chloro-N-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide.
What is the SMILES notation for 2-chloro-N-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide?
The canonical SMILES for 2-chloro-N-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide is CCCN(Cc1cccn1Cc1nc(C(=O)N2CCN(c3ccccc3OCC)CC2)cs1)C(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide?
The InChIKey is OIYHELRWGTXKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN5O3S/c1-3-15-38(31(39)25-11-5-6-12-26(25)33)21-24-10-9-16-37(24)22-30-34-27(23-42-30)32(40)36-19-17-35(18-20-36)28-13-7-8-14-29(28)41-4-2/h5-14,16,23H,3-4,15,17-22H2,1-2H3.
What are the key properties of 2-chloro-N-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide?
2-chloro-N-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide has a molecular weight of 606.19 g/mol, XLogP of 6.06, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide is sourced from PubChem (CID 4692272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).