2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile

C22H23N5OS — CID 78900980

IUPAC2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCc1cc(C(=O)N2CCCN(c3ccccc3C#N)CC2)c(C)n1-c1nccs1
InChIInChI=1S/C22H23N5OS/c1-16-14-19(17(2)27(16)22-24-8-13-29-22)21(28)26-10-5-9-25(11-12-26)20-7-4-3-6-18(20)15-23/h3-4,6-8,13-14H,5,9-12H2,1-2H3
InChIKeyFWNJSXBVOAWIKW-UHFFFAOYSA-N
MW405.53 g/mol
LogP3.77
Rot. Bonds3

About 2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile

2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 78900980) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID78900980
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCc1cc(C(=O)N2CCCN(c3ccccc3C#N)CC2)c(C)n1-c1nccs1
InChIInChI=1S/C22H23N5OS/c1-16-14-19(17(2)27(16)22-24-8-13-29-22)21(28)26-10-5-9-25(11-12-26)20-7-4-3-6-18(20)15-23/h3-4,6-8,13-14H,5,9-12H2,1-2H3
InChIKeyFWNJSXBVOAWIKW-UHFFFAOYSA-N
XLogP3.77
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile with MolForge

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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
(3-aminopiperidin-1-yl)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone
CID 119380340
2-[4-[3-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzonitrile
CID 133328453
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
(3,4-dimethylphenyl)-[2-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanone
CID 48504601
4-[[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperazin-1-yl]methyl]benzamide
CID 112842393
2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 113080800
[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone
CID 78865026
[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119545631
(2-bromo-5-methylphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 80973187
[1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 78881427

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile (CID 78900980) is 2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile is Cc1cc(C(=O)N2CCCN(c3ccccc3C#N)CC2)c(C)n1-c1nccs1.
What is the InChIKey of 2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is FWNJSXBVOAWIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-16-14-19(17(2)27(16)22-24-8-13-29-22)21(28)26-10-5-9-25(11-12-26)20-7-4-3-6-18(20)15-23/h3-4,6-8,13-14H,5,9-12H2,1-2H3.
What are the key properties of 2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 405.53 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 78900980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).