2-(4-methoxyphenyl)-2-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]acetonitrile

C23H27N3O2S — CID 78823954

IUPAC2-(4-methoxyphenyl)-2-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]acetonitrile
SMILESCOc1ccc(C(C#N)N2CCN(C(=O)c3cc4c(s3)CCCCC4)CC2)cc1
InChIInChI=1S/C23H27N3O2S/c1-28-19-9-7-17(8-10-19)20(16-24)25-11-13-26(14-12-25)23(27)22-15-18-5-3-2-4-6-21(18)29-22/h7-10,15,20H,2-6,11-14H2,1H3
InChIKeyFPKKQPJIZLGYRO-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.05
Rot. Bonds4

About 2-(4-methoxyphenyl)-2-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]acetonitrile

2-(4-methoxyphenyl)-2-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]acetonitrile (PubChem CID 78823954) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]acetonitrile
PubChem CID78823954
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name2-(4-methoxyphenyl)-2-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]acetonitrile
SMILESCOc1ccc(C(C#N)N2CCN(C(=O)c3cc4c(s3)CCCCC4)CC2)cc1
InChIInChI=1S/C23H27N3O2S/c1-28-19-9-7-17(8-10-19)20(16-24)25-11-13-26(14-12-25)23(27)22-15-18-5-3-2-4-6-21(18)29-22/h7-10,15,20H,2-6,11-14H2,1H3
InChIKeyFPKKQPJIZLGYRO-UHFFFAOYSA-N
XLogP4.05
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110349956
(4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 18283747
2-[4-[cyano-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 3126730
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 4827191
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 56795699
2-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 78864586
2-[4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 112800468
[4-(2-methoxyphenyl)piperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 7494639
2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 78823959
2-(4-ethoxyphenyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile
CID 110350465
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
CID 110349882
phenyl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 7792036

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-(4-methoxyphenyl)-2-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]acetonitrile (CID 78823954) is 2-(4-methoxyphenyl)-2-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-2-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-2-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]acetonitrile is COc1ccc(C(C#N)N2CCN(C(=O)c3cc4c(s3)CCCCC4)CC2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-2-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]acetonitrile?
The InChIKey is FPKKQPJIZLGYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-28-19-9-7-17(8-10-19)20(16-24)25-11-13-26(14-12-25)23(27)22-15-18-5-3-2-4-6-21(18)29-22/h7-10,15,20H,2-6,11-14H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-2-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]acetonitrile?
2-(4-methoxyphenyl)-2-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]acetonitrile has a molecular weight of 409.56 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 78823954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).