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

C23H27N3O3S2 — CID 42427910

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
SMILESC[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCCCC4)cc2)C1
InChIInChI=1S/C23H27N3O3S2/c1-16-6-5-13-26(15-16)31(28,29)18-11-9-17(10-12-18)22(27)25-23-20(14-24)19-7-3-2-4-8-21(19)30-23/h9-12,16H,2-8,13,15H2,1H3,(H,25,27)/t16-/m1/s1
InChIKeyJBIADQFHKGYEMK-MRXNPFEDSA-N
MW457.62 g/mol
LogP4.56
Rot. Bonds4

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

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide (PubChem CID 42427910) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
PubChem CID42427910
Molecular FormulaC23H27N3O3S2
Molecular Weight457.62 g/mol
Exact Mass457.15
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
SMILESC[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCCCC4)cc2)C1
InChIInChI=1S/C23H27N3O3S2/c1-16-6-5-13-26(15-16)31(28,29)18-11-9-17(10-12-18)22(27)25-23-20(14-24)19-7-3-2-4-8-21(19)30-23/h9-12,16H,2-8,13,15H2,1H3,(H,25,27)/t16-/m1/s1
InChIKeyJBIADQFHKGYEMK-MRXNPFEDSA-N
XLogP4.56
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.56
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-piperidin-1-ylsulfonylbenzamide
CID 2330284
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 4134387
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 23986794
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 4578332
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 23941284
ethyl 4-[4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 3567730
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
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-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)benzamide
CID 3360574
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(3-methylpiperidin-1-yl)propanamide
CID 24506599
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

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide (CID 42427910) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide is C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCCCC4)cc2)C1.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide?
The InChIKey is JBIADQFHKGYEMK-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-16-6-5-13-26(15-16)31(28,29)18-11-9-17(10-12-18)22(27)25-23-20(14-24)19-7-3-2-4-8-21(19)30-23/h9-12,16H,2-8,13,15H2,1H3,(H,25,27)/t16-/m1/s1.
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide has a molecular weight of 457.62 g/mol, XLogP of 4.56, 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-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 42427910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).