N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C23H32N6O2S — CID 40988482

IUPACN-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1c(C#N)c(NC(=O)CSc2nnc(C)n2C2CCCCC2)n(C[C@@H]2CCCO2)c1C
InChIInChI=1S/C23H32N6O2S/c1-15-16(2)28(13-19-10-7-11-31-19)22(20(15)12-24)25-21(30)14-32-23-27-26-17(3)29(23)18-8-5-4-6-9-18/h18-19H,4-11,13-14H2,1-3H3,(H,25,30)/t19-/m0/s1
InChIKeyCMHHESGCJPKFKN-IBGZPJMESA-N
MW456.62 g/mol
LogP4.29
Rot. Bonds7

About N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 40988482) has the molecular formula C23H32N6O2S and a molecular weight of 456.62 g/mol. Its IUPAC name is N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID40988482
Molecular FormulaC23H32N6O2S
Molecular Weight456.62 g/mol
Exact Mass456.23
IUPAC NameN-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1c(C#N)c(NC(=O)CSc2nnc(C)n2C2CCCCC2)n(C[C@@H]2CCCO2)c1C
InChIInChI=1S/C23H32N6O2S/c1-15-16(2)28(13-19-10-7-11-31-19)22(20(15)12-24)25-21(30)14-32-23-27-26-17(3)29(23)18-8-5-4-6-9-18/h18-19H,4-11,13-14H2,1-3H3,(H,25,30)/t19-/m0/s1
InChIKeyCMHHESGCJPKFKN-IBGZPJMESA-N
XLogP4.29
TPSA97.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(1-cyclohexyltetrazol-5-yl)sulfanylacetamide
CID 40988486
N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17391716
N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 41157385
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41146530
N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 24523089
N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 41105243
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40988596
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40988595
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24522311
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-piperidin-1-ylacetamide
CID 9249495
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide
CID 40968700
2-(azepan-1-ium-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide
CID 9249831

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 40988482) is N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1c(C#N)c(NC(=O)CSc2nnc(C)n2C2CCCCC2)n(C[C@@H]2CCCO2)c1C.
What is the InChIKey of N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is CMHHESGCJPKFKN-IBGZPJMESA-N. The full InChI is InChI=1S/C23H32N6O2S/c1-15-16(2)28(13-19-10-7-11-31-19)22(20(15)12-24)25-21(30)14-32-23-27-26-17(3)29(23)18-8-5-4-6-9-18/h18-19H,4-11,13-14H2,1-3H3,(H,25,30)/t19-/m0/s1.
What are the key properties of N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 456.62 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 40988482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).