N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

C24H23N7OS — CID 16599531

IUPACN-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(C)c(-n2nnnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)c1
InChIInChI=1S/C24H23N7OS/c1-15-10-11-16(2)21(12-15)31-24(27-28-29-31)33-14-22(32)26-23-20(13-25)17(3)18(4)30(23)19-8-6-5-7-9-19/h5-12H,14H2,1-4H3,(H,26,32)
InChIKeyNKBRGGGYIACZRS-UHFFFAOYSA-N
MW457.56 g/mol
LogP4.29
Rot. Bonds6

About N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 16599531) has the molecular formula C24H23N7OS and a molecular weight of 457.56 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID16599531
Molecular FormulaC24H23N7OS
Molecular Weight457.56 g/mol
Exact Mass457.17
IUPAC NameN-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(C)c(-n2nnnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)c1
InChIInChI=1S/C24H23N7OS/c1-15-10-11-16(2)21(12-15)31-24(27-28-29-31)33-14-22(32)26-23-20(13-25)17(3)18(4)30(23)19-8-6-5-7-9-19/h5-12H,14H2,1-4H3,(H,26,32)
InChIKeyNKBRGGGYIACZRS-UHFFFAOYSA-N
XLogP4.29
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 24595768
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 16601908
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide
CID 16597754
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 24595824
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16598251
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 46641498
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 24521077
N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 31905963
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide
CID 55493158
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 46646761
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 33498024
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16592423

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 16599531) is N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1ccc(C)c(-n2nnnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)c1.
What is the InChIKey of N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is NKBRGGGYIACZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7OS/c1-15-10-11-16(2)21(12-15)31-24(27-28-29-31)33-14-22(32)26-23-20(13-25)17(3)18(4)30(23)19-8-6-5-7-9-19/h5-12H,14H2,1-4H3,(H,26,32).
What are the key properties of N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 457.56 g/mol, XLogP of 4.29, 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-phenylpyrrol-2-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 16599531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).