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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Related Compounds

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CID 45803839
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CID 45819799
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CID 45819880
CID 45819880
CID 51084067
CID 51084067
CID 53537766
CID 53537766
CID 53614923
CID 53614923
CID 53624970
CID 53624970
CID 53625761
CID 53625761
CID 56779121
CID 56779121
CID 56814491
CID 56814491

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).