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

C16H22N4O3S2 — CID 78864960

IUPAC[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCc1cc(C(=O)N2CCCN(S(C)(=O)=O)CC2)c(C)n1-c1nccs1
InChIInChI=1S/C16H22N4O3S2/c1-12-11-14(13(2)20(12)16-17-5-10-24-16)15(21)18-6-4-7-19(9-8-18)25(3,22)23/h5,10-11H,4,6-9H2,1-3H3
InChIKeyULRFNJFTWWQAHX-UHFFFAOYSA-N
MW382.51 g/mol
LogP1.66
Rot. Bonds3

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

[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 78864960) has the molecular formula C16H22N4O3S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is [2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
PubChem CID78864960
Molecular FormulaC16H22N4O3S2
Molecular Weight382.51 g/mol
Exact Mass382.11
IUPAC Name[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCc1cc(C(=O)N2CCCN(S(C)(=O)=O)CC2)c(C)n1-c1nccs1
InChIInChI=1S/C16H22N4O3S2/c1-12-11-14(13(2)20(12)16-17-5-10-24-16)15(21)18-6-4-7-19(9-8-18)25(3,22)23/h5,10-11H,4,6-9H2,1-3H3
InChIKeyULRFNJFTWWQAHX-UHFFFAOYSA-N
XLogP1.66
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone
CID 78865026
2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 78898457
(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-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 78900980
[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119545631
[3-(aminomethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone
CID 119486018
(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809950
[1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 78881427
2,5-dimethyl-N-methylsulfonyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 146154693
4-[[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperazin-1-yl]methyl]benzamide
CID 112842393
[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-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (CID 78864960) is [2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is Cc1cc(C(=O)N2CCCN(S(C)(=O)=O)CC2)c(C)n1-c1nccs1.
What is the InChIKey of [2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The InChIKey is ULRFNJFTWWQAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S2/c1-12-11-14(13(2)20(12)16-17-5-10-24-16)15(21)18-6-4-7-19(9-8-18)25(3,22)23/h5,10-11H,4,6-9H2,1-3H3.
What are the key properties of [2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone has a molecular weight of 382.51 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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-methylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 78864960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).