(4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C26H28N2OS — CID 18283747

IUPAC(4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCC2)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H28N2OS/c29-26(24-19-22-13-7-8-14-23(22)30-24)28-17-15-27(16-18-28)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-6,9-12,19,25H,7-8,13-18H2
InChIKeyPBDTUYACGLJRKZ-UHFFFAOYSA-N
MW416.59 g/mol
LogP5.17
Rot. Bonds4

About (4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

(4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 18283747) has the molecular formula C26H28N2OS and a molecular weight of 416.59 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID18283747
Molecular FormulaC26H28N2OS
Molecular Weight416.59 g/mol
Exact Mass416.19
IUPAC Name(4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCC2)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H28N2OS/c29-26(24-19-22-13-7-8-14-23(22)30-24)28-17-15-27(16-18-28)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-6,9-12,19,25H,7-8,13-18H2
InChIKeyPBDTUYACGLJRKZ-UHFFFAOYSA-N
XLogP5.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

phenyl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 7792036
[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 37439394
(4-benzylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 685910
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(pyrrolidin-1-yl)methanone
CID 60644343
2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetic acid
CID 43521458
(4-benzhydrylpiperazin-1-yl)-thiophen-2-ylmethanone
CID 1154208
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 19616001
2-(4-methoxyphenyl)-2-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]acetonitrile
CID 78823954
[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 19616069
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 90484147
[4-(2-methoxyphenyl)piperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 7494639
(4-aminopiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43556243

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 18283747) is (4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is O=C(c1cc2c(s1)CCCC2)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is PBDTUYACGLJRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2OS/c29-26(24-19-22-13-7-8-14-23(22)30-24)28-17-15-27(16-18-28)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-6,9-12,19,25H,7-8,13-18H2.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
(4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 416.59 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 18283747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).