2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethanone

C21H24N4OS — CID 32820372

IUPAC2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethanone
SMILESCc1nc(-c2cc(C)n(CC(=O)N3CCC[C@H]3c3ccncc3)c2C)cs1
InChIInChI=1S/C21H24N4OS/c1-14-11-18(19-13-27-16(3)23-19)15(2)25(14)12-21(26)24-10-4-5-20(24)17-6-8-22-9-7-17/h6-9,11,13,20H,4-5,10,12H2,1-3H3/t20-/m0/s1
InChIKeyUOMYGCAOLKVKJI-FQEVSTJZSA-N
MW380.52 g/mol
LogP4.30
Rot. Bonds4

About 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethanone

2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethanone (PubChem CID 32820372) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethanone
PubChem CID32820372
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethanone
SMILESCc1nc(-c2cc(C)n(CC(=O)N3CCC[C@H]3c3ccncc3)c2C)cs1
InChIInChI=1S/C21H24N4OS/c1-14-11-18(19-13-27-16(3)23-19)15(2)25(14)12-21(26)24-10-4-5-20(24)17-6-8-22-9-7-17/h6-9,11,13,20H,4-5,10,12H2,1-3H3/t20-/m0/s1
InChIKeyUOMYGCAOLKVKJI-FQEVSTJZSA-N
XLogP4.30
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethanone (CID 32820372) is 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethanone is Cc1nc(-c2cc(C)n(CC(=O)N3CCC[C@H]3c3ccncc3)c2C)cs1.
What is the InChIKey of 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethanone?
The InChIKey is UOMYGCAOLKVKJI-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-14-11-18(19-13-27-16(3)23-19)15(2)25(14)12-21(26)24-10-4-5-20(24)17-6-8-22-9-7-17/h6-9,11,13,20H,4-5,10,12H2,1-3H3/t20-/m0/s1.
What are the key properties of 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethanone?
2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethanone has a molecular weight of 380.52 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 32820372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).