[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone

C16H22N4OS — CID 120803731

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone
SMILESCc1cc(C(=O)N2CCC(C)(CN)C2)c(C)n1-c1nccs1
InChIInChI=1S/C16H22N4OS/c1-11-8-13(12(2)20(11)15-18-5-7-22-15)14(21)19-6-4-16(3,9-17)10-19/h5,7-8H,4,6,9-10,17H2,1-3H3
InChIKeyKHWPOMITNMEIPQ-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.36
Rot. Bonds3

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone (PubChem CID 120803731) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone
PubChem CID120803731
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone
SMILESCc1cc(C(=O)N2CCC(C)(CN)C2)c(C)n1-c1nccs1
InChIInChI=1S/C16H22N4OS/c1-11-8-13(12(2)20(11)15-18-5-7-22-15)14(21)19-6-4-16(3,9-17)10-19/h5,7-8H,4,6,9-10,17H2,1-3H3
InChIKeyKHWPOMITNMEIPQ-UHFFFAOYSA-N
XLogP2.36
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone
CID 119486018
(4-aminopiperidin-1-yl)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone;dihydrochloride
CID 119375646
(3-aminopiperidin-1-yl)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone
CID 119380340
[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119545631
[2-(aminomethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone;dihydrochloride
CID 119633469
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
4-[[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperazin-1-yl]methyl]benzamide
CID 112842393
2,5-dimethyl-N-(1-methylcyclobutyl)-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 136517728
[1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 78881427
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 120805641
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-ethylsulfanylethanone
CID 75416296

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone (CID 120803731) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone is Cc1cc(C(=O)N2CCC(C)(CN)C2)c(C)n1-c1nccs1.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone?
The InChIKey is KHWPOMITNMEIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-11-8-13(12(2)20(11)15-18-5-7-22-15)14(21)19-6-4-16(3,9-17)10-19/h5,7-8H,4,6,9-10,17H2,1-3H3.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone has a molecular weight of 318.45 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone is sourced from PubChem (CID 120803731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).