N-butyl-3-methylsulfanyl-5-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyrazole-1-carboxamide

C17H20N4OS3 — CID 2744441

IUPACN-butyl-3-methylsulfanyl-5-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyrazole-1-carboxamide
SMILESCCCCNC(=O)n1nc(SC)cc1-c1sc(-c2cccs2)nc1C
InChIInChI=1S/C17H20N4OS3/c1-4-5-8-18-17(22)21-12(10-14(20-21)23-3)15-11(2)19-16(25-15)13-7-6-9-24-13/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,22)
InChIKeyVBNJNZPRAJXJNT-UHFFFAOYSA-N
MW392.58 g/mol
LogP5.12
Rot. Bonds6

About N-butyl-3-methylsulfanyl-5-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyrazole-1-carboxamide

N-butyl-3-methylsulfanyl-5-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyrazole-1-carboxamide (PubChem CID 2744441) has the molecular formula C17H20N4OS3 and a molecular weight of 392.58 g/mol. Its IUPAC name is N-butyl-3-methylsulfanyl-5-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyrazole-1-carboxamide.

Molecular Properties

Compound NameN-butyl-3-methylsulfanyl-5-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyrazole-1-carboxamide
PubChem CID2744441
Molecular FormulaC17H20N4OS3
Molecular Weight392.58 g/mol
Exact Mass392.08
IUPAC NameN-butyl-3-methylsulfanyl-5-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyrazole-1-carboxamide
SMILESCCCCNC(=O)n1nc(SC)cc1-c1sc(-c2cccs2)nc1C
InChIInChI=1S/C17H20N4OS3/c1-4-5-8-18-17(22)21-12(10-14(20-21)23-3)15-11(2)19-16(25-15)13-7-6-9-24-13/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,22)
InChIKeyVBNJNZPRAJXJNT-UHFFFAOYSA-N
XLogP5.12
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-butyl-3-methylsulfanyl-5-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyrazole-1-carboxamide?
The IUPAC name of N-butyl-3-methylsulfanyl-5-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyrazole-1-carboxamide (CID 2744441) is N-butyl-3-methylsulfanyl-5-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyrazole-1-carboxamide.
What is the SMILES notation for N-butyl-3-methylsulfanyl-5-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyrazole-1-carboxamide?
The canonical SMILES for N-butyl-3-methylsulfanyl-5-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyrazole-1-carboxamide is CCCCNC(=O)n1nc(SC)cc1-c1sc(-c2cccs2)nc1C.
What is the InChIKey of N-butyl-3-methylsulfanyl-5-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyrazole-1-carboxamide?
The InChIKey is VBNJNZPRAJXJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS3/c1-4-5-8-18-17(22)21-12(10-14(20-21)23-3)15-11(2)19-16(25-15)13-7-6-9-24-13/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,22).
What are the key properties of N-butyl-3-methylsulfanyl-5-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyrazole-1-carboxamide?
N-butyl-3-methylsulfanyl-5-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyrazole-1-carboxamide has a molecular weight of 392.58 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-methylsulfanyl-5-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyrazole-1-carboxamide is sourced from PubChem (CID 2744441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).