N-[3-cyano-4,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]-2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetamide

C20H27N4OS+ — CID 9275379

IUPACN-[3-cyano-4,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]-2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)C[NH+]2CCC[C@@H](C)C2)n(Cc2cccs2)c1C
InChIInChI=1S/C20H26N4OS/c1-14-6-4-8-23(11-14)13-19(25)22-20-18(10-21)15(2)16(3)24(20)12-17-7-5-9-26-17/h5,7,9,14H,4,6,8,11-13H2,1-3H3,(H,22,25)/p+1/t14-/m1/s1
InChIKeyXGQALLBVBCQERX-CQSZACIVSA-O
MW371.53 g/mol
LogP2.34
Rot. Bonds5

About N-[3-cyano-4,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]-2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetamide

N-[3-cyano-4,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]-2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetamide (PubChem CID 9275379) has the molecular formula C20H27N4OS+ and a molecular weight of 371.53 g/mol. Its IUPAC name is N-[3-cyano-4,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]-2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-4,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]-2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetamide
PubChem CID9275379
Molecular FormulaC20H27N4OS+
Molecular Weight371.53 g/mol
Exact Mass371.19
IUPAC NameN-[3-cyano-4,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]-2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)C[NH+]2CCC[C@@H](C)C2)n(Cc2cccs2)c1C
InChIInChI=1S/C20H26N4OS/c1-14-6-4-8-23(11-14)13-19(25)22-20-18(10-21)15(2)16(3)24(20)12-17-7-5-9-26-17/h5,7,9,14H,4,6,8,11-13H2,1-3H3,(H,22,25)/p+1/t14-/m1/s1
InChIKeyXGQALLBVBCQERX-CQSZACIVSA-O
XLogP2.34
TPSA62.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 8709619
2-(azepan-1-ium-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide
CID 9249831
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-piperidin-1-ium-1-ylacetamide
CID 9249494
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 9248934
[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 27268778
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)thiophene-2-carboxamide
CID 4552301
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide
CID 17422439
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-morpholin-4-ium-4-ylacetamide
CID 9276079
ethyl 4-[2-[[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 9431066
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide
CID 8903337
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[(2-methylcyclohexyl)amino]acetamide
CID 112798408
N-(5-methyl-1,2-oxazol-3-yl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide
CID 7436741

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]-2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetamide?
The IUPAC name of N-[3-cyano-4,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]-2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetamide (CID 9275379) is N-[3-cyano-4,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]-2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[3-cyano-4,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]-2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[3-cyano-4,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]-2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetamide is Cc1c(C#N)c(NC(=O)C[NH+]2CCC[C@@H](C)C2)n(Cc2cccs2)c1C.
What is the InChIKey of N-[3-cyano-4,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]-2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetamide?
The InChIKey is XGQALLBVBCQERX-CQSZACIVSA-O. The full InChI is InChI=1S/C20H26N4OS/c1-14-6-4-8-23(11-14)13-19(25)22-20-18(10-21)15(2)16(3)24(20)12-17-7-5-9-26-17/h5,7,9,14H,4,6,8,11-13H2,1-3H3,(H,22,25)/p+1/t14-/m1/s1.
What are the key properties of N-[3-cyano-4,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]-2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetamide?
N-[3-cyano-4,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]-2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetamide has a molecular weight of 371.53 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]-2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9275379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).