N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C20H25N3OS — CID 4896649

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3csc4c3CCCC4)cc2)CC1
InChIInChI=1S/C20H25N3OS/c1-22-10-12-23(13-11-22)16-8-6-15(7-9-16)21-20(24)18-14-25-19-5-3-2-4-17(18)19/h6-9,14H,2-5,10-13H2,1H3,(H,21,24)
InChIKeyWBMROGQZWUSQJT-UHFFFAOYSA-N
MW355.51 g/mol
LogP3.63
Rot. Bonds3

About N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4896649) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4896649
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3csc4c3CCCC4)cc2)CC1
InChIInChI=1S/C20H25N3OS/c1-22-10-12-23(13-11-22)16-8-6-15(7-9-16)21-20(24)18-14-25-19-5-3-2-4-17(18)19/h6-9,14H,2-5,10-13H2,1H3,(H,21,24)
InChIKeyWBMROGQZWUSQJT-UHFFFAOYSA-N
XLogP3.63
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4896649) is N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CN1CCN(c2ccc(NC(=O)c3csc4c3CCCC4)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is WBMROGQZWUSQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-22-10-12-23(13-11-22)16-8-6-15(7-9-16)21-20(24)18-14-25-19-5-3-2-4-17(18)19/h6-9,14H,2-5,10-13H2,1H3,(H,21,24).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 355.51 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4896649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).