N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide

C16H23N3OS — CID 79213825

IUPACN-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCCCN1CCNCC1)C1CSc2ccccc21
InChIInChI=1S/C16H23N3OS/c20-16(14-12-21-15-5-2-1-4-13(14)15)18-6-3-9-19-10-7-17-8-11-19/h1-2,4-5,14,17H,3,6-12H2,(H,18,20)
InChIKeyMEDSMHSGEGMZHJ-UHFFFAOYSA-N
MW305.45 g/mol
LogP1.29
Rot. Bonds5

About N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide

N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 79213825) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID79213825
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC NameN-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCCCN1CCNCC1)C1CSc2ccccc21
InChIInChI=1S/C16H23N3OS/c20-16(14-12-21-15-5-2-1-4-13(14)15)18-6-3-9-19-10-7-17-8-11-19/h1-2,4-5,14,17H,3,6-12H2,(H,18,20)
InChIKeyMEDSMHSGEGMZHJ-UHFFFAOYSA-N
XLogP1.29
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-hydroxybutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106843262
(3R)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 97039134
N-[4-(2,6-dimethylmorpholin-4-yl)butyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 71973244
N-(4-chlorobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106845501
N-(3-aminopropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119407943
N-(3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 119994993
N-(piperidin-3-ylmethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79213389
N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993620
N-(2-piperazin-1-ylethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217959
1-benzyl-N-(3-piperazin-1-ylpropyl)piperidine-2-carboxamide;dihydrochloride
CID 119393584
3-phenothiazin-10-yl-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 119391157
N-[(1-hydroxycycloheptyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993929

Frequently Asked Questions

What is the IUPAC name of N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 79213825) is N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide is O=C(NCCCN1CCNCC1)C1CSc2ccccc21.
What is the InChIKey of N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is MEDSMHSGEGMZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c20-16(14-12-21-15-5-2-1-4-13(14)15)18-6-3-9-19-10-7-17-8-11-19/h1-2,4-5,14,17H,3,6-12H2,(H,18,20).
What are the key properties of N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 305.45 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 79213825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).