N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide

C21H19Cl2N5O3S — CID 46411411

IUPACN-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide
SMILESNC(=O)c1cc(-c2csc(NC(=O)C3CCCN(C(=O)c4ccc(Cl)c(Cl)c4)C3)n2)c[nH]1
InChIInChI=1S/C21H19Cl2N5O3S/c22-14-4-3-11(6-15(14)23)20(31)28-5-1-2-12(9-28)19(30)27-21-26-17(10-32-21)13-7-16(18(24)29)25-8-13/h3-4,6-8,10,12,25H,1-2,5,9H2,(H2,24,29)(H,26,27,30)
InChIKeyBOOXZTROKNPKDT-UHFFFAOYSA-N
MW492.39 g/mol
LogP4.03
Rot. Bonds5

About N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide

N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide (PubChem CID 46411411) has the molecular formula C21H19Cl2N5O3S and a molecular weight of 492.39 g/mol. Its IUPAC name is N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide
PubChem CID46411411
Molecular FormulaC21H19Cl2N5O3S
Molecular Weight492.39 g/mol
Exact Mass491.06
IUPAC NameN-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide
SMILESNC(=O)c1cc(-c2csc(NC(=O)C3CCCN(C(=O)c4ccc(Cl)c(Cl)c4)C3)n2)c[nH]1
InChIInChI=1S/C21H19Cl2N5O3S/c22-14-4-3-11(6-15(14)23)20(31)28-5-1-2-12(9-28)19(30)27-21-26-17(10-32-21)13-7-16(18(24)29)25-8-13/h3-4,6-8,10,12,25H,1-2,5,9H2,(H2,24,29)(H,26,27,30)
InChIKeyBOOXZTROKNPKDT-UHFFFAOYSA-N
XLogP4.03
TPSA121.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.39
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]-1-methylsulfonylpiperidine-3-carboxamide
CID 55556991
4-[2-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 120984867
(3S)-1-(4-chlorobenzoyl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 27282898
4-[2-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 55596810
N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 51135286
(3R)-1-(4-fluorobenzoyl)-N-[4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1,3-thiazol-2-yl]piperidine-3-carboxamide
CID 51487040
1-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]-N-phenylpiperidine-3-carboxamide
CID 55633097
4-[2-[(3,5-dichlorobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 46539593
4-[2-[(5-bromo-2-chlorobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 30658540
(2S)-N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1H-indole-2-carboxamide
CID 167814774
(3R)-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 40792019
1-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]piperidine-3-carboxylic acid
CID 16780162

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide?
The IUPAC name of N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide (CID 46411411) is N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide?
The canonical SMILES for N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide is NC(=O)c1cc(-c2csc(NC(=O)C3CCCN(C(=O)c4ccc(Cl)c(Cl)c4)C3)n2)c[nH]1.
What is the InChIKey of N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide?
The InChIKey is BOOXZTROKNPKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O3S/c22-14-4-3-11(6-15(14)23)20(31)28-5-1-2-12(9-28)19(30)27-21-26-17(10-32-21)13-7-16(18(24)29)25-8-13/h3-4,6-8,10,12,25H,1-2,5,9H2,(H2,24,29)(H,26,27,30).
What are the key properties of N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide?
N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide has a molecular weight of 492.39 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 46411411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).