N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-piperidin-1-ylsulfonylbenzamide

C22H25N3O3S2 — CID 2330284

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-piperidin-1-ylsulfonylbenzamide
SMILESN#Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CCCCC2
InChIInChI=1S/C22H25N3O3S2/c23-15-19-18-7-3-1-4-8-20(18)29-22(19)24-21(26)16-9-11-17(12-10-16)30(27,28)25-13-5-2-6-14-25/h9-12H,1-8,13-14H2,(H,24,26)
InChIKeyYPLCAWSRBVZKHQ-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.32
Rot. Bonds4

About N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-piperidin-1-ylsulfonylbenzamide

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 2330284) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-piperidin-1-ylsulfonylbenzamide
PubChem CID2330284
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-piperidin-1-ylsulfonylbenzamide
SMILESN#Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CCCCC2
InChIInChI=1S/C22H25N3O3S2/c23-15-19-18-7-3-1-4-8-20(18)29-22(19)24-21(26)16-9-11-17(12-10-16)30(27,28)25-13-5-2-6-14-25/h9-12H,1-8,13-14H2,(H,24,26)
InChIKeyYPLCAWSRBVZKHQ-UHFFFAOYSA-N
XLogP4.32
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 42427910
ethyl 4-[4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 3567730
N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 4303781
2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 110828116
4-(azepan-1-ylsulfonyl)-N-(3-cyano-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)benzamide
CID 3360574
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
4-(azepan-1-ylsulfonyl)-N-(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)benzamide
CID 3279400
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1107146
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 4134387
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 4231934
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 23986794
N-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16825443

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-piperidin-1-ylsulfonylbenzamide (CID 2330284) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-piperidin-1-ylsulfonylbenzamide is N#Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CCCCC2.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-piperidin-1-ylsulfonylbenzamide?
The InChIKey is YPLCAWSRBVZKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c23-15-19-18-7-3-1-4-8-20(18)29-22(19)24-21(26)16-9-11-17(12-10-16)30(27,28)25-13-5-2-6-14-25/h9-12H,1-8,13-14H2,(H,24,26).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-piperidin-1-ylsulfonylbenzamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 443.59 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 2330284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).