N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide

C19H27N7OS — CID 24523229

IUPACN-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
SMILESCc1c(C#N)c(NC(=O)CSc2nnnn2C(C)C)n(C2CCCCC2)c1C
InChIInChI=1S/C19H27N7OS/c1-12(2)26-19(22-23-24-26)28-11-17(27)21-18-16(10-20)13(3)14(4)25(18)15-8-6-5-7-9-15/h12,15H,5-9,11H2,1-4H3,(H,21,27)
InChIKeyHTTPASOWNJJRHA-UHFFFAOYSA-N
MW401.54 g/mol
LogP3.78
Rot. Bonds6

About N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide

N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide (PubChem CID 24523229) has the molecular formula C19H27N7OS and a molecular weight of 401.54 g/mol. Its IUPAC name is N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
PubChem CID24523229
Molecular FormulaC19H27N7OS
Molecular Weight401.54 g/mol
Exact Mass401.20
IUPAC NameN-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
SMILESCc1c(C#N)c(NC(=O)CSc2nnnn2C(C)C)n(C2CCCCC2)c1C
InChIInChI=1S/C19H27N7OS/c1-12(2)26-19(22-23-24-26)28-11-17(27)21-18-16(10-20)13(3)14(4)25(18)15-8-6-5-7-9-15/h12,15H,5-9,11H2,1-4H3,(H,21,27)
InChIKeyHTTPASOWNJJRHA-UHFFFAOYSA-N
XLogP3.78
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 24523361
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
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 24523212
N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide
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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
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide
CID 25308652
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-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24579155
2-[2-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
CID 24589930
N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46688911
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16587018
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 24507148

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide (CID 24523229) is N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide is Cc1c(C#N)c(NC(=O)CSc2nnnn2C(C)C)n(C2CCCCC2)c1C.
What is the InChIKey of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
The InChIKey is HTTPASOWNJJRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7OS/c1-12(2)26-19(22-23-24-26)28-11-17(27)21-18-16(10-20)13(3)14(4)25(18)15-8-6-5-7-9-15/h12,15H,5-9,11H2,1-4H3,(H,21,27).
What are the key properties of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide has a molecular weight of 401.54 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 24523229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).