2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone

C21H27N5O2S — CID 7416977

IUPAC2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
SMILESCc1cc(-n2c(C)cc(C(=O)CSc3nnc(C)n3C3CCCCC3)c2C)no1
InChIInChI=1S/C21H27N5O2S/c1-13-10-18(15(3)25(13)20-11-14(2)28-24-20)19(27)12-29-21-23-22-16(4)26(21)17-8-6-5-7-9-17/h10-11,17H,5-9,12H2,1-4H3
InChIKeyIKPWJDQGIZEMKS-UHFFFAOYSA-N
MW413.55 g/mol
LogP4.77
Rot. Bonds6

About 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone

2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone (PubChem CID 7416977) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
PubChem CID7416977
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
SMILESCc1cc(-n2c(C)cc(C(=O)CSc3nnc(C)n3C3CCCCC3)c2C)no1
InChIInChI=1S/C21H27N5O2S/c1-13-10-18(15(3)25(13)20-11-14(2)28-24-20)19(27)12-29-21-23-22-16(4)26(21)17-8-6-5-7-9-17/h10-11,17H,5-9,12H2,1-4H3
InChIKeyIKPWJDQGIZEMKS-UHFFFAOYSA-N
XLogP4.77
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-cyclopropylimidazol-2-yl)sulfanyl-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
CID 17446602
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 8723164
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8988266
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone
CID 16560381
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
CID 55562426
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
CID 2472039
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(4-fluorophenyl)sulfanylethanone
CID 2672240
2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide
CID 9362243
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 17423595
N-cyclohexyl-N,2,5-trimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide
CID 86921369
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 6952092
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 31103062

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone (CID 7416977) is 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone is Cc1cc(-n2c(C)cc(C(=O)CSc3nnc(C)n3C3CCCCC3)c2C)no1.
What is the InChIKey of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone?
The InChIKey is IKPWJDQGIZEMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-13-10-18(15(3)25(13)20-11-14(2)28-24-20)19(27)12-29-21-23-22-16(4)26(21)17-8-6-5-7-9-17/h10-11,17H,5-9,12H2,1-4H3.
What are the key properties of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone?
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone has a molecular weight of 413.55 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 7416977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).