N-[3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-oxopropyl]thiophene-3-carboxamide

C21H23N3O2S2 — CID 39979796

IUPACN-[3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-oxopropyl]thiophene-3-carboxamide
SMILESO=C(NCCC(=O)N1CCN(Cc2csc3ccccc23)CC1)c1ccsc1
InChIInChI=1S/C21H23N3O2S2/c25-20(5-7-22-21(26)16-6-12-27-14-16)24-10-8-23(9-11-24)13-17-15-28-19-4-2-1-3-18(17)19/h1-4,6,12,14-15H,5,7-11,13H2,(H,22,26)
InChIKeyOFDRBIRKIZFKBN-UHFFFAOYSA-N
MW413.57 g/mol
LogP3.43
Rot. Bonds6

About N-[3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-oxopropyl]thiophene-3-carboxamide

N-[3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-oxopropyl]thiophene-3-carboxamide (PubChem CID 39979796) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-[3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-oxopropyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-oxopropyl]thiophene-3-carboxamide
PubChem CID39979796
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC NameN-[3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-oxopropyl]thiophene-3-carboxamide
SMILESO=C(NCCC(=O)N1CCN(Cc2csc3ccccc23)CC1)c1ccsc1
InChIInChI=1S/C21H23N3O2S2/c25-20(5-7-22-21(26)16-6-12-27-14-16)24-10-8-23(9-11-24)13-17-15-28-19-4-2-1-3-18(17)19/h1-4,6,12,14-15H,5,7-11,13H2,(H,22,26)
InChIKeyOFDRBIRKIZFKBN-UHFFFAOYSA-N
XLogP3.43
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]thiophene-3-carboxamide
CID 38991392
N-[3-oxo-3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]thiophene-3-carboxamide
CID 18114940
N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-3-carboxamide
CID 119402669
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]thiophene-3-carboxamide
CID 30450778
4-(1-benzothiophen-3-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 167808047
N-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]thiophene-3-carboxamide
CID 38027132
4-tert-butyl-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzamide
CID 9181013
2-chloro-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzamide
CID 9180673
N-[3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]thiophene-3-carboxamide
CID 62370593
4-chloro-N-[3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzamide
CID 25471182
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-methylacetamide
CID 17434577
N-[3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]thiophene-3-carboxamide
CID 56551816

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-oxopropyl]thiophene-3-carboxamide?
The IUPAC name of N-[3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-oxopropyl]thiophene-3-carboxamide (CID 39979796) is N-[3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-oxopropyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-oxopropyl]thiophene-3-carboxamide?
The canonical SMILES for N-[3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-oxopropyl]thiophene-3-carboxamide is O=C(NCCC(=O)N1CCN(Cc2csc3ccccc23)CC1)c1ccsc1.
What is the InChIKey of N-[3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-oxopropyl]thiophene-3-carboxamide?
The InChIKey is OFDRBIRKIZFKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c25-20(5-7-22-21(26)16-6-12-27-14-16)24-10-8-23(9-11-24)13-17-15-28-19-4-2-1-3-18(17)19/h1-4,6,12,14-15H,5,7-11,13H2,(H,22,26).
What are the key properties of N-[3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-oxopropyl]thiophene-3-carboxamide?
N-[3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-oxopropyl]thiophene-3-carboxamide has a molecular weight of 413.57 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-oxopropyl]thiophene-3-carboxamide is sourced from PubChem (CID 39979796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).