N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-1-propan-2-ylpyrazole-4-carboxamide

C13H18N4OS2 — CID 70758223

IUPACN-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-1-propan-2-ylpyrazole-4-carboxamide
SMILESCSCc1nc(CNC(=O)c2cnn(C(C)C)c2)cs1
InChIInChI=1S/C13H18N4OS2/c1-9(2)17-6-10(4-15-17)13(18)14-5-11-7-20-12(16-11)8-19-3/h4,6-7,9H,5,8H2,1-3H3,(H,14,18)
InChIKeyJAEZQWGBPQJLAB-UHFFFAOYSA-N
MW310.45 g/mol
LogP2.71
Rot. Bonds6

About N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-1-propan-2-ylpyrazole-4-carboxamide

N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-1-propan-2-ylpyrazole-4-carboxamide (PubChem CID 70758223) has the molecular formula C13H18N4OS2 and a molecular weight of 310.45 g/mol. Its IUPAC name is N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-1-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-1-propan-2-ylpyrazole-4-carboxamide
PubChem CID70758223
Molecular FormulaC13H18N4OS2
Molecular Weight310.45 g/mol
Exact Mass310.09
IUPAC NameN-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-1-propan-2-ylpyrazole-4-carboxamide
SMILESCSCc1nc(CNC(=O)c2cnn(C(C)C)c2)cs1
InChIInChI=1S/C13H18N4OS2/c1-9(2)17-6-10(4-15-17)13(18)14-5-11-7-20-12(16-11)8-19-3/h4,6-7,9H,5,8H2,1-3H3,(H,14,18)
InChIKeyJAEZQWGBPQJLAB-UHFFFAOYSA-N
XLogP2.71
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-1-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-1-propan-2-ylpyrazole-4-carboxamide (CID 70758223) is N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-1-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-1-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-1-propan-2-ylpyrazole-4-carboxamide is CSCc1nc(CNC(=O)c2cnn(C(C)C)c2)cs1.
What is the InChIKey of N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-1-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is JAEZQWGBPQJLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS2/c1-9(2)17-6-10(4-15-17)13(18)14-5-11-7-20-12(16-11)8-19-3/h4,6-7,9H,5,8H2,1-3H3,(H,14,18).
What are the key properties of N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-1-propan-2-ylpyrazole-4-carboxamide?
N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-1-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 310.45 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-1-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 70758223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).