N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C20H28N6OS — CID 16587018

IUPACN-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCc1nc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)n[nH]1
InChIInChI=1S/C20H28N6OS/c1-4-8-17-22-20(25-24-17)28-12-18(27)23-19-16(11-21)13(2)14(3)26(19)15-9-6-5-7-10-15/h15H,4-10,12H2,1-3H3,(H,23,27)(H,22,24,25)
InChIKeyDQCUNKYUOIICLY-UHFFFAOYSA-N
MW400.55 g/mol
LogP4.28
Rot. Bonds7

About N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 16587018) has the molecular formula C20H28N6OS and a molecular weight of 400.55 g/mol. Its IUPAC name is N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID16587018
Molecular FormulaC20H28N6OS
Molecular Weight400.55 g/mol
Exact Mass400.20
IUPAC NameN-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCc1nc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)n[nH]1
InChIInChI=1S/C20H28N6OS/c1-4-8-17-22-20(25-24-17)28-12-18(27)23-19-16(11-21)13(2)14(3)26(19)15-9-6-5-7-10-15/h15H,4-10,12H2,1-3H3,(H,23,27)(H,22,24,25)
InChIKeyDQCUNKYUOIICLY-UHFFFAOYSA-N
XLogP4.28
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

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CID 24523361
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CID 24589930
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
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N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide
CID 25416887
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide
CID 27248449
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide
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CID 24559118
N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16599423
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CID 9276079
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N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 16587018) is N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCc1nc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)n[nH]1.
What is the InChIKey of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is DQCUNKYUOIICLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6OS/c1-4-8-17-22-20(25-24-17)28-12-18(27)23-19-16(11-21)13(2)14(3)26(19)15-9-6-5-7-10-15/h15H,4-10,12H2,1-3H3,(H,23,27)(H,22,24,25).
What are the key properties of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 400.55 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 16587018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).