N-[4-[(1-methylpyrazol-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide

C13H16N4O2S — CID 18152633

IUPACN-[4-[(1-methylpyrazol-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide
SMILESCn1ccc(NC(=O)CCCNC(=O)c2ccsc2)n1
InChIInChI=1S/C13H16N4O2S/c1-17-7-4-11(16-17)15-12(18)3-2-6-14-13(19)10-5-8-20-9-10/h4-5,7-9H,2-3,6H2,1H3,(H,14,19)(H,15,16,18)
InChIKeyROXUZHDYPHYVJQ-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.63
Rot. Bonds6

About N-[4-[(1-methylpyrazol-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide

N-[4-[(1-methylpyrazol-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 18152633) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is N-[4-[(1-methylpyrazol-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(1-methylpyrazol-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide
PubChem CID18152633
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC NameN-[4-[(1-methylpyrazol-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide
SMILESCn1ccc(NC(=O)CCCNC(=O)c2ccsc2)n1
InChIInChI=1S/C13H16N4O2S/c1-17-7-4-11(16-17)15-12(18)3-2-6-14-13(19)10-5-8-20-9-10/h4-5,7-9H,2-3,6H2,1H3,(H,14,19)(H,15,16,18)
InChIKeyROXUZHDYPHYVJQ-UHFFFAOYSA-N
XLogP1.63
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-methylpyrazol-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-[(1-methylpyrazol-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide (CID 18152633) is N-[4-[(1-methylpyrazol-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-[(1-methylpyrazol-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-[(1-methylpyrazol-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide is Cn1ccc(NC(=O)CCCNC(=O)c2ccsc2)n1.
What is the InChIKey of N-[4-[(1-methylpyrazol-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is ROXUZHDYPHYVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-17-7-4-11(16-17)15-12(18)3-2-6-14-13(19)10-5-8-20-9-10/h4-5,7-9H,2-3,6H2,1H3,(H,14,19)(H,15,16,18).
What are the key properties of N-[4-[(1-methylpyrazol-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide?
N-[4-[(1-methylpyrazol-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 292.36 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-methylpyrazol-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 18152633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).