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

C19H21N5O3S2 — CID 78865026

IUPAC[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCN(S(=O)(=O)c3cccnc3)CC2)c(C)n1-c1nccs1
InChIInChI=1S/C19H21N5O3S2/c1-14-12-17(15(2)24(14)19-21-6-11-28-19)18(25)22-7-9-23(10-8-22)29(26,27)16-4-3-5-20-13-16/h3-6,11-13H,7-10H2,1-2H3
InChIKeyDEGZSWLZQQGZQX-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.09
Rot. Bonds4

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

[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone (PubChem CID 78865026) has the molecular formula C19H21N5O3S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is [2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone
PubChem CID78865026
Molecular FormulaC19H21N5O3S2
Molecular Weight431.54 g/mol
Exact Mass431.11
IUPAC Name[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCN(S(=O)(=O)c3cccnc3)CC2)c(C)n1-c1nccs1
InChIInChI=1S/C19H21N5O3S2/c1-14-12-17(15(2)24(14)19-21-6-11-28-19)18(25)22-7-9-23(10-8-22)29(26,27)16-4-3-5-20-13-16/h3-6,11-13H,7-10H2,1-2H3
InChIKeyDEGZSWLZQQGZQX-UHFFFAOYSA-N
XLogP2.09
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 78864960
(4-aminopiperidin-1-yl)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone;dihydrochloride
CID 119375646
[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120729868
[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119545631
[1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 78881427
4-[[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperazin-1-yl]methyl]benzamide
CID 112842393
2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 78900980
[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
(6-chloro-3-pyridinyl)-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone
CID 39227234
2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 78898457
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone
CID 120803731

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone (CID 78865026) is [2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone is Cc1cc(C(=O)N2CCN(S(=O)(=O)c3cccnc3)CC2)c(C)n1-c1nccs1.
What is the InChIKey of [2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone?
The InChIKey is DEGZSWLZQQGZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S2/c1-14-12-17(15(2)24(14)19-21-6-11-28-19)18(25)22-7-9-23(10-8-22)29(26,27)16-4-3-5-20-13-16/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of [2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone?
[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone has a molecular weight of 431.54 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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-pyridin-3-ylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 78865026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).