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

C21H28N6O2S — CID 41157385

IUPACN-[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
SMILESCc1c(C#N)c(NC(=O)CSc2nnc3n2CCCCC3)n(C[C@H]2CCCO2)c1C
InChIInChI=1S/C21H28N6O2S/c1-14-15(2)27(12-16-7-6-10-29-16)20(17(14)11-22)23-19(28)13-30-21-25-24-18-8-4-3-5-9-26(18)21/h16H,3-10,12-13H2,1-2H3,(H,23,28)/t16-/m1/s1
InChIKeyHSJSIHSWPPTFTK-MRXNPFEDSA-N
MW428.56 g/mol
LogP3.20
Rot. Bonds6

About 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

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 (PubChem CID 41157385) has the molecular formula C21H28N6O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID41157385
Molecular FormulaC21H28N6O2S
Molecular Weight428.56 g/mol
Exact Mass428.20
IUPAC NameN-[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
SMILESCc1c(C#N)c(NC(=O)CSc2nnc3n2CCCCC3)n(C[C@H]2CCCO2)c1C
InChIInChI=1S/C21H28N6O2S/c1-14-15(2)27(12-16-7-6-10-29-16)20(17(14)11-22)23-19(28)13-30-21-25-24-18-8-4-3-5-9-26(18)21/h16H,3-10,12-13H2,1-2H3,(H,23,28)/t16-/m1/s1
InChIKeyHSJSIHSWPPTFTK-MRXNPFEDSA-N
XLogP3.20
TPSA97.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40988482
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-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-piperidin-1-ylacetamide
CID 9249495
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-[(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-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
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
N-[[(2S)-oxolan-2-yl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877477
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-piperidin-1-ium-1-ylacetamide
CID 9249494

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C#N)c(NC(=O)CSc2nnc3n2CCCCC3)n(C[C@H]2CCCO2)c1C.
What is the InChIKey of 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?
The InChIKey is HSJSIHSWPPTFTK-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H28N6O2S/c1-14-15(2)27(12-16-7-6-10-29-16)20(17(14)11-22)23-19(28)13-30-21-25-24-18-8-4-3-5-9-26(18)21/h16H,3-10,12-13H2,1-2H3,(H,23,28)/t16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 428.56 g/mol, XLogP of 3.20, 6 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-[[(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 is sourced from PubChem (CID 41157385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).