N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide

C22H21N7O2S — CID 52548278

IUPACN-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
SMILESCc1c(C#N)c(NC(=O)CCSc2nnnn2-c2ccccc2)n(Cc2ccco2)c1C
InChIInChI=1S/C22H21N7O2S/c1-15-16(2)28(14-18-9-6-11-31-18)21(19(15)13-23)24-20(30)10-12-32-22-25-26-27-29(22)17-7-4-3-5-8-17/h3-9,11H,10,12,14H2,1-2H3,(H,24,30)
InChIKeyMLBLYLQBHGGYSL-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.71
Rot. Bonds8

About N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide

N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide (PubChem CID 52548278) has the molecular formula C22H21N7O2S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
PubChem CID52548278
Molecular FormulaC22H21N7O2S
Molecular Weight447.52 g/mol
Exact Mass447.15
IUPAC NameN-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
SMILESCc1c(C#N)c(NC(=O)CCSc2nnnn2-c2ccccc2)n(Cc2ccco2)c1C
InChIInChI=1S/C22H21N7O2S/c1-15-16(2)28(14-18-9-6-11-31-18)21(19(15)13-23)24-20(30)10-12-32-22-25-26-27-29(22)17-7-4-3-5-8-17/h3-9,11H,10,12,14H2,1-2H3,(H,24,30)
InChIKeyMLBLYLQBHGGYSL-UHFFFAOYSA-N
XLogP3.71
TPSA114.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(2,5-dimethylphenyl)sulfanylpropanamide
CID 99171882
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 134011027
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide
CID 16597754
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[[(1S)-2-methyl-1-phenylpropyl]amino]acetamide
CID 9132823
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
CID 8710516
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 18267560
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 16562276
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 8519997
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27543981
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16598251
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 55984540
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 4809247

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
The IUPAC name of N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide (CID 52548278) is N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide.
What is the SMILES notation for N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
The canonical SMILES for N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide is Cc1c(C#N)c(NC(=O)CCSc2nnnn2-c2ccccc2)n(Cc2ccco2)c1C.
What is the InChIKey of N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
The InChIKey is MLBLYLQBHGGYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O2S/c1-15-16(2)28(14-18-9-6-11-31-18)21(19(15)13-23)24-20(30)10-12-32-22-25-26-27-29(22)17-7-4-3-5-8-17/h3-9,11H,10,12,14H2,1-2H3,(H,24,30).
What are the key properties of N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide has a molecular weight of 447.52 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide is sourced from PubChem (CID 52548278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).