3-amino-4-cyano-5-(4-methylpiperazin-1-yl)-N-prop-2-enylthiophene-2-carboxamide

C14H19N5OS — CID 103419340

IUPAC3-amino-4-cyano-5-(4-methylpiperazin-1-yl)-N-prop-2-enylthiophene-2-carboxamide
SMILESC=CCNC(=O)c1sc(N2CCN(C)CC2)c(C#N)c1N
InChIInChI=1S/C14H19N5OS/c1-3-4-17-13(20)12-11(16)10(9-15)14(21-12)19-7-5-18(2)6-8-19/h3H,1,4-8,16H2,2H3,(H,17,20)
InChIKeyLHWWLPKQKYBEDC-UHFFFAOYSA-N
MW305.41 g/mol
LogP0.87
Rot. Bonds4

About 3-amino-4-cyano-5-(4-methylpiperazin-1-yl)-N-prop-2-enylthiophene-2-carboxamide

3-amino-4-cyano-5-(4-methylpiperazin-1-yl)-N-prop-2-enylthiophene-2-carboxamide (PubChem CID 103419340) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is 3-amino-4-cyano-5-(4-methylpiperazin-1-yl)-N-prop-2-enylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-cyano-5-(4-methylpiperazin-1-yl)-N-prop-2-enylthiophene-2-carboxamide
PubChem CID103419340
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC Name3-amino-4-cyano-5-(4-methylpiperazin-1-yl)-N-prop-2-enylthiophene-2-carboxamide
SMILESC=CCNC(=O)c1sc(N2CCN(C)CC2)c(C#N)c1N
InChIInChI=1S/C14H19N5OS/c1-3-4-17-13(20)12-11(16)10(9-15)14(21-12)19-7-5-18(2)6-8-19/h3H,1,4-8,16H2,2H3,(H,17,20)
InChIKeyLHWWLPKQKYBEDC-UHFFFAOYSA-N
XLogP0.87
TPSA85.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-cyano-5-(4-methylpiperazin-1-yl)-N-prop-2-enylthiophene-2-carboxamide?
The IUPAC name of 3-amino-4-cyano-5-(4-methylpiperazin-1-yl)-N-prop-2-enylthiophene-2-carboxamide (CID 103419340) is 3-amino-4-cyano-5-(4-methylpiperazin-1-yl)-N-prop-2-enylthiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-cyano-5-(4-methylpiperazin-1-yl)-N-prop-2-enylthiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-cyano-5-(4-methylpiperazin-1-yl)-N-prop-2-enylthiophene-2-carboxamide is C=CCNC(=O)c1sc(N2CCN(C)CC2)c(C#N)c1N.
What is the InChIKey of 3-amino-4-cyano-5-(4-methylpiperazin-1-yl)-N-prop-2-enylthiophene-2-carboxamide?
The InChIKey is LHWWLPKQKYBEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS/c1-3-4-17-13(20)12-11(16)10(9-15)14(21-12)19-7-5-18(2)6-8-19/h3H,1,4-8,16H2,2H3,(H,17,20).
What are the key properties of 3-amino-4-cyano-5-(4-methylpiperazin-1-yl)-N-prop-2-enylthiophene-2-carboxamide?
3-amino-4-cyano-5-(4-methylpiperazin-1-yl)-N-prop-2-enylthiophene-2-carboxamide has a molecular weight of 305.41 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-cyano-5-(4-methylpiperazin-1-yl)-N-prop-2-enylthiophene-2-carboxamide is sourced from PubChem (CID 103419340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).