3-[2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)amino]acetyl]benzonitrile

C18H19N3O3S2 — CID 175381618

IUPAC3-[2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)amino]acetyl]benzonitrile
SMILESN#Cc1cccc(C(=O)CNc2ccc(S(=O)(=O)N3CCCCC3)s2)c1
InChIInChI=1S/C18H19N3O3S2/c19-12-14-5-4-6-15(11-14)16(22)13-20-17-7-8-18(25-17)26(23,24)21-9-2-1-3-10-21/h4-8,11,20H,1-3,9-10,13H2
InChIKeyAIBJHNIQSLMWCG-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.09
Rot. Bonds6

About 3-[2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)amino]acetyl]benzonitrile

3-[2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)amino]acetyl]benzonitrile (PubChem CID 175381618) has the molecular formula C18H19N3O3S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-[2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)amino]acetyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)amino]acetyl]benzonitrile
PubChem CID175381618
Molecular FormulaC18H19N3O3S2
Molecular Weight389.50 g/mol
Exact Mass389.09
IUPAC Name3-[2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)amino]acetyl]benzonitrile
SMILESN#Cc1cccc(C(=O)CNc2ccc(S(=O)(=O)N3CCCCC3)s2)c1
InChIInChI=1S/C18H19N3O3S2/c19-12-14-5-4-6-15(11-14)16(22)13-20-17-7-8-18(25-17)26(23,24)21-9-2-1-3-10-21/h4-8,11,20H,1-3,9-10,13H2
InChIKeyAIBJHNIQSLMWCG-UHFFFAOYSA-N
XLogP3.09
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-cyanophenoxy)-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]acetamide
CID 47047952
N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-3-cyanobenzamide
CID 9328320
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-cyanobenzamide
CID 53112426
3-cyano-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108736275
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-cyanobenzamide
CID 108736551
N-(3-cyanophenyl)-2-(3-piperidin-1-ylsulfonylanilino)acetamide
CID 9083464
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone
CID 110829196
3-cyano-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 40602464
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110829098
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-benzothiazol-2-ylamino)ethanone
CID 110829148
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromoanilino)ethanone
CID 110824552
3-cyano-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 7927430

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)amino]acetyl]benzonitrile?
The IUPAC name of 3-[2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)amino]acetyl]benzonitrile (CID 175381618) is 3-[2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)amino]acetyl]benzonitrile.
What is the SMILES notation for 3-[2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)amino]acetyl]benzonitrile?
The canonical SMILES for 3-[2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)amino]acetyl]benzonitrile is N#Cc1cccc(C(=O)CNc2ccc(S(=O)(=O)N3CCCCC3)s2)c1.
What is the InChIKey of 3-[2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)amino]acetyl]benzonitrile?
The InChIKey is AIBJHNIQSLMWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S2/c19-12-14-5-4-6-15(11-14)16(22)13-20-17-7-8-18(25-17)26(23,24)21-9-2-1-3-10-21/h4-8,11,20H,1-3,9-10,13H2.
What are the key properties of 3-[2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)amino]acetyl]benzonitrile?
3-[2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)amino]acetyl]benzonitrile has a molecular weight of 389.50 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)amino]acetyl]benzonitrile is sourced from PubChem (CID 175381618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).