1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide

C21H30N4O3S — CID 78900547

IUPAC1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
SMILESCCOCCCNC(=O)C1CCN(C(=O)c2cc(C)n(-c3nccs3)c2C)CC1
InChIInChI=1S/C21H30N4O3S/c1-4-28-12-5-8-22-19(26)17-6-10-24(11-7-17)20(27)18-14-15(2)25(16(18)3)21-23-9-13-29-21/h9,13-14,17H,4-8,10-12H2,1-3H3,(H,22,26)
InChIKeyLQNWWPJOMFLNDY-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.95
Rot. Bonds8

About 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide

1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide (PubChem CID 78900547) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
PubChem CID78900547
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
SMILESCCOCCCNC(=O)C1CCN(C(=O)c2cc(C)n(-c3nccs3)c2C)CC1
InChIInChI=1S/C21H30N4O3S/c1-4-28-12-5-8-22-19(26)17-6-10-24(11-7-17)20(27)18-14-15(2)25(16(18)3)21-23-9-13-29-21/h9,13-14,17H,4-8,10-12H2,1-3H3,(H,22,26)
InChIKeyLQNWWPJOMFLNDY-UHFFFAOYSA-N
XLogP2.95
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethoxypropyl)-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperidine-4-carboxamide
CID 78871300
[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119545631
N-(2-aminoethyl)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperidine-3-carboxamide;dihydrochloride
CID 119481434
(4-aminopiperidin-1-yl)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone;dihydrochloride
CID 119375646
[1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 78881427
1-(5-amino-2-methylbenzoyl)-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 120622057
[3-(aminomethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone
CID 119486018
(3-aminopiperidin-1-yl)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone
CID 119380340
N-ethyl-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78886012
1-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 78871295
2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 78898457
1-(2-methylbenzoyl)-N-[2-(1,3-thiazol-2-yl)ethyl]piperidine-4-carboxamide
CID 135093383

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide?
The IUPAC name of 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide (CID 78900547) is 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide is CCOCCCNC(=O)C1CCN(C(=O)c2cc(C)n(-c3nccs3)c2C)CC1.
What is the InChIKey of 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide?
The InChIKey is LQNWWPJOMFLNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-4-28-12-5-8-22-19(26)17-6-10-24(11-7-17)20(27)18-14-15(2)25(16(18)3)21-23-9-13-29-21/h9,13-14,17H,4-8,10-12H2,1-3H3,(H,22,26).
What are the key properties of 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide?
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide has a molecular weight of 418.56 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide is sourced from PubChem (CID 78900547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).