N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide

C17H23N3OS — CID 51073450

IUPACN-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide
SMILESCN1CCN(CCCNC(=O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C17H23N3OS/c1-19-9-11-20(12-10-19)8-4-7-18-17(21)16-13-14-5-2-3-6-15(14)22-16/h2-3,5-6,13H,4,7-12H2,1H3,(H,18,21)
InChIKeyVELQYQQKZJCWFK-UHFFFAOYSA-N
MW317.46 g/mol
LogP2.27
Rot. Bonds5

About N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide

N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide (PubChem CID 51073450) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide
PubChem CID51073450
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC NameN-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide
SMILESCN1CCN(CCCNC(=O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C17H23N3OS/c1-19-9-11-20(12-10-19)8-4-7-18-17(21)16-13-14-5-2-3-6-15(14)22-16/h2-3,5-6,13H,4,7-12H2,1H3,(H,18,21)
InChIKeyVELQYQQKZJCWFK-UHFFFAOYSA-N
XLogP2.27
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(methylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 119430331
4-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide
CID 46256069
N-(6-chlorohexyl)-1-benzothiophene-2-carboxamide
CID 107846874
5-(1-benzothiophene-2-carbonylamino)pentanoic acid
CID 62033392
N-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide
CID 20963426
N-[3-(4-methylpiperazin-1-yl)propyl]quinoline-2-carboxamide
CID 51073449
N-(3-aminobutyl)-1-benzothiophene-2-carboxamide
CID 63253981
N-[3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]-1-benzothiophene-2-carboxamide
CID 16639286
N-(3-azidopropyl)-1-benzothiophene-2-carboxamide
CID 61406843
3,4-diamino-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 18999787
2-amino-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 61249597
N-(3-amino-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide
CID 62668366

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide (CID 51073450) is N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide is CN1CCN(CCCNC(=O)c2cc3ccccc3s2)CC1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide?
The InChIKey is VELQYQQKZJCWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-19-9-11-20(12-10-19)8-4-7-18-17(21)16-13-14-5-2-3-6-15(14)22-16/h2-3,5-6,13H,4,7-12H2,1H3,(H,18,21).
What are the key properties of N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide?
N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide has a molecular weight of 317.46 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 51073450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).