N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide

C26H30N4O3S — CID 25415558

IUPACN-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
SMILESCOc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)cc1
InChIInChI=1S/C26H30N4O3S/c1-18-19(2)30(20-8-10-21(32-3)11-9-20)26(24(18)14-27)28-25(31)17-29(15-22-6-4-12-33-22)16-23-7-5-13-34-23/h5,7-11,13,22H,4,6,12,15-17H2,1-3H3,(H,28,31)/t22-/m0/s1
InChIKeyUDCGRBKWGLEJDQ-QFIPXVFZSA-N
MW478.62 g/mol
LogP4.66
Rot. Bonds9

About N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide

N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide (PubChem CID 25415558) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide.

Molecular Properties

Compound NameN-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
PubChem CID25415558
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC NameN-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
SMILESCOc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)cc1
InChIInChI=1S/C26H30N4O3S/c1-18-19(2)30(20-8-10-21(32-3)11-9-20)26(24(18)14-27)28-25(31)17-29(15-22-6-4-12-33-22)16-23-7-5-13-34-23/h5,7-11,13,22H,4,6,12,15-17H2,1-3H3,(H,28,31)/t22-/m0/s1
InChIKeyUDCGRBKWGLEJDQ-QFIPXVFZSA-N
XLogP4.66
TPSA79.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(2-fluorophenyl)sulfanylacetamide
CID 46678551
N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 46678632
[2-[[3-Cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8677435
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl(thiophen-2-ylmethyl)amino]acetamide
CID 8677436
[2-[[3-Cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium
CID 8718820
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[ethyl(thiophen-2-ylmethyl)amino]acetamide
CID 8718821
[2-[[3-Cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 8719045
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetamide
CID 8719046
[2-[[3-Cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 9054928
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl(thiophen-3-ylmethyl)amino]acetamide
CID 9054929
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(2-methoxyanilino)acetamide
CID 9273958
N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(2-methoxyanilino)acetamide
CID 9273959

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide?
The IUPAC name of N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide (CID 25415558) is N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide.
What is the SMILES notation for N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide?
The canonical SMILES for N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide is COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)cc1.
What is the InChIKey of N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide?
The InChIKey is UDCGRBKWGLEJDQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-18-19(2)30(20-8-10-21(32-3)11-9-20)26(24(18)14-27)28-25(31)17-29(15-22-6-4-12-33-22)16-23-7-5-13-34-23/h5,7-11,13,22H,4,6,12,15-17H2,1-3H3,(H,28,31)/t22-/m0/s1.
What are the key properties of N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide?
N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide has a molecular weight of 478.62 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide is sourced from PubChem (CID 25415558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).