[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone

C17H24N4OS — CID 119545631

IUPAC[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2cc(C)n(-c3nccs3)c2C)CC1
InChIInChI=1S/C17H24N4OS/c1-12-10-15(13(2)21(12)17-19-6-9-23-17)16(22)20-7-4-14(5-8-20)11-18-3/h6,9-10,14,18H,4-5,7-8,11H2,1-3H3
InChIKeyPXVDWCDZXUMBIQ-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.62
Rot. Bonds4

About [2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone

[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone (PubChem CID 119545631) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is [2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
PubChem CID119545631
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2cc(C)n(-c3nccs3)c2C)CC1
InChIInChI=1S/C17H24N4OS/c1-12-10-15(13(2)21(12)17-19-6-9-23-17)16(22)20-7-4-14(5-8-20)11-18-3/h6,9-10,14,18H,4-5,7-8,11H2,1-3H3
InChIKeyPXVDWCDZXUMBIQ-UHFFFAOYSA-N
XLogP2.62
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-aminopiperidin-1-yl)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone;dihydrochloride
CID 119375646
[3-(aminomethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone
CID 119486018
[1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 78881427
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 78900547
(3-aminopiperidin-1-yl)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone
CID 119380340
[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545610
N-(2-aminoethyl)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperidine-3-carboxamide;dihydrochloride
CID 119481434
[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 78864960
[2-(aminomethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone;dihydrochloride
CID 119633469
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone
CID 120803731
(2R)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperidine-2-carboxylic acid
CID 99639870
4-[[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperazin-1-yl]methyl]benzamide
CID 112842393

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone?
The IUPAC name of [2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone (CID 119545631) is [2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone?
The canonical SMILES for [2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone is CNCC1CCN(C(=O)c2cc(C)n(-c3nccs3)c2C)CC1.
What is the InChIKey of [2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone?
The InChIKey is PXVDWCDZXUMBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-12-10-15(13(2)21(12)17-19-6-9-23-17)16(22)20-7-4-14(5-8-20)11-18-3/h6,9-10,14,18H,4-5,7-8,11H2,1-3H3.
What are the key properties of [2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone?
[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone has a molecular weight of 332.47 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 119545631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).