2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C22H25N3O3S2 — CID 110828116

IUPAC2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(NCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CCCC2
InChIInChI=1S/C22H25N3O3S2/c23-14-19-18-6-2-3-7-21(18)29-22(19)24-15-20(26)16-8-10-17(11-9-16)30(27,28)25-12-4-1-5-13-25/h8-11,24H,1-7,12-13,15H2
InChIKeyTZQOKOCKFLHAQC-UHFFFAOYSA-N
MW443.59 g/mol
LogP3.97
Rot. Bonds6

About 2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 110828116) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID110828116
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(NCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CCCC2
InChIInChI=1S/C22H25N3O3S2/c23-14-19-18-6-2-3-7-21(18)29-22(19)24-15-20(26)16-8-10-17(11-9-16)30(27,28)25-12-4-1-5-13-25/h8-11,24H,1-7,12-13,15H2
InChIKeyTZQOKOCKFLHAQC-UHFFFAOYSA-N
XLogP3.97
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile with MolForge

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Related Compounds

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 2330284
2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 110829489
ethyl 4-[4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 3567730
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 42427910
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1107146
4-(azepan-1-ylsulfonyl)-N-(3-cyano-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)benzamide
CID 3360574
(2S)-2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 25372763
N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 4303781
4-(azepan-1-ylsulfonyl)-N-(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)benzamide
CID 3279400
(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 41214074
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 4134387
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 41208171

Frequently Asked Questions

What is the IUPAC name of 2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 110828116) is 2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is N#Cc1c(NCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CCCC2.
What is the InChIKey of 2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is TZQOKOCKFLHAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c23-14-19-18-6-2-3-7-21(18)29-22(19)24-15-20(26)16-8-10-17(11-9-16)30(27,28)25-12-4-1-5-13-25/h8-11,24H,1-7,12-13,15H2.
What are the key properties of 2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 443.59 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 110828116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).