N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide

C33H28ClN3O2S — CID 4948037

IUPACN-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1sc2ccccc2c1Cl
InChIInChI=1S/C33H28ClN3O2S/c34-29-26-16-8-10-18-28(26)40-31(29)32(38)35-27-17-9-7-15-25(27)33(39)37-21-19-36(20-22-37)30(23-11-3-1-4-12-23)24-13-5-2-6-14-24/h1-18,30H,19-22H2,(H,35,38)
InChIKeyWLOAALGNSAUKNN-UHFFFAOYSA-N
MW566.13 g/mol
LogP7.35
Rot. Bonds6

About N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide

N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 4948037) has the molecular formula C33H28ClN3O2S and a molecular weight of 566.13 g/mol. Its IUPAC name is N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID4948037
Molecular FormulaC33H28ClN3O2S
Molecular Weight566.13 g/mol
Exact Mass565.16
IUPAC NameN-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1sc2ccccc2c1Cl
InChIInChI=1S/C33H28ClN3O2S/c34-29-26-16-8-10-18-28(26)40-31(29)32(38)35-27-17-9-7-15-25(27)33(39)37-21-19-36(20-22-37)30(23-11-3-1-4-12-23)24-13-5-2-6-14-24/h1-18,30H,19-22H2,(H,35,38)
InChIKeyWLOAALGNSAUKNN-UHFFFAOYSA-N
XLogP7.35
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.13
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide
CID 7258590
N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 4948035
3-chloro-N-[2-(phenylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 1010573
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 4937991
N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]pyridine-4-carboxamide
CID 4930482
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4948227
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 1258046
3-chloro-N-[2-(dimethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 4942446
3-chloro-N-(3-chloro-2-piperidin-1-ylphenyl)-1-benzothiophene-2-carboxamide
CID 4643285
3-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 17273895
N-(2-bromophenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 606808
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 17117860

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide (CID 4948037) is N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide is O=C(Nc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1sc2ccccc2c1Cl.
What is the InChIKey of N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is WLOAALGNSAUKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClN3O2S/c34-29-26-16-8-10-18-28(26)40-31(29)32(38)35-27-17-9-7-15-25(27)33(39)37-21-19-36(20-22-37)30(23-11-3-1-4-12-23)24-13-5-2-6-14-24/h1-18,30H,19-22H2,(H,35,38).
What are the key properties of N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 566.13 g/mol, XLogP of 7.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4948037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).