N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide

C21H20ClN3O2S — CID 1258046

IUPACN-[2-(4-acetylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCC(=O)N1CCN(c2ccccc2NC(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C21H20ClN3O2S/c1-14(26)24-10-12-25(13-11-24)17-8-4-3-7-16(17)23-21(27)20-19(22)15-6-2-5-9-18(15)28-20/h2-9H,10-13H2,1H3,(H,23,27)
InChIKeyNDSYNDQZJVXTJY-UHFFFAOYSA-N
MW413.93 g/mol
LogP4.48
Rot. Bonds3

About N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide

N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 1258046) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-acetylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID1258046
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC NameN-[2-(4-acetylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCC(=O)N1CCN(c2ccccc2NC(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C21H20ClN3O2S/c1-14(26)24-10-12-25(13-11-24)17-8-4-3-7-16(17)23-21(27)20-19(22)15-6-2-5-9-18(15)28-20/h2-9H,10-13H2,1H3,(H,23,27)
InChIKeyNDSYNDQZJVXTJY-UHFFFAOYSA-N
XLogP4.48
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[2-(4-ethylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 46534358
3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 3682126
N-[2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 112812517
3-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 17358351
3-chloro-N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 43914233
N-[2-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 51237518
3-chloro-N-(1,4-dimethyl-2,3-dioxo-7-piperidin-1-ylquinoxalin-6-yl)-1-benzothiophene-2-carboxamide
CID 35397504
3-chloro-N-(3-chloro-2-piperidin-1-ylphenyl)-1-benzothiophene-2-carboxamide
CID 4643285
3-chloro-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide
CID 7258590
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
N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 4948037

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide (CID 1258046) is N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide is CC(=O)N1CCN(c2ccccc2NC(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is NDSYNDQZJVXTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-14(26)24-10-12-25(13-11-24)17-8-4-3-7-16(17)23-21(27)20-19(22)15-6-2-5-9-18(15)28-20/h2-9H,10-13H2,1H3,(H,23,27).
What are the key properties of N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 413.93 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1258046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).