N-[4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide

C16H19N3OS — CID 718994

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3cccs3)cc2)CC1
InChIInChI=1S/C16H19N3OS/c1-18-8-10-19(11-9-18)14-6-4-13(5-7-14)17-16(20)15-3-2-12-21-15/h2-7,12H,8-11H2,1H3,(H,17,20)
InChIKeyRDESGHCWCBCERU-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.75
Rot. Bonds3

About N-[4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide

N-[4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide (PubChem CID 718994) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
PubChem CID718994
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3cccs3)cc2)CC1
InChIInChI=1S/C16H19N3OS/c1-18-8-10-19(11-9-18)14-6-4-13(5-7-14)17-16(20)15-3-2-12-21-15/h2-7,12H,8-11H2,1H3,(H,17,20)
InChIKeyRDESGHCWCBCERU-UHFFFAOYSA-N
XLogP2.75
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.75
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]thiophene-2-carboxamide?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide (CID 718994) is N-[4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide is CN1CCN(c2ccc(NC(=O)c3cccs3)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide?
The InChIKey is RDESGHCWCBCERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-18-8-10-19(11-9-18)14-6-4-13(5-7-14)17-16(20)15-3-2-12-21-15/h2-7,12H,8-11H2,1H3,(H,17,20).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide?
N-[4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide has a molecular weight of 301.42 g/mol, XLogP of 2.75, 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]thiophene-2-carboxamide is sourced from PubChem (CID 718994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).