[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone

C13H16N4OS2 — CID 30848788

IUPAC[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone
SMILESCc1nc(C)c(-c2cc(C(=O)N3CCSCC3)n[nH]2)s1
InChIInChI=1S/C13H16N4OS2/c1-8-12(20-9(2)14-8)10-7-11(16-15-10)13(18)17-3-5-19-6-4-17/h7H,3-6H2,1-2H3,(H,15,16)
InChIKeyOISPURMOIRIROQ-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.34
Rot. Bonds2

About [5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone

[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone (PubChem CID 30848788) has the molecular formula C13H16N4OS2 and a molecular weight of 308.43 g/mol. Its IUPAC name is [5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone
PubChem CID30848788
Molecular FormulaC13H16N4OS2
Molecular Weight308.43 g/mol
Exact Mass308.08
IUPAC Name[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone
SMILESCc1nc(C)c(-c2cc(C(=O)N3CCSCC3)n[nH]2)s1
InChIInChI=1S/C13H16N4OS2/c1-8-12(20-9(2)14-8)10-7-11(16-15-10)13(18)17-3-5-19-6-4-17/h7H,3-6H2,1-2H3,(H,15,16)
InChIKeyOISPURMOIRIROQ-UHFFFAOYSA-N
XLogP2.34
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone (CID 30848788) is [5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone is Cc1nc(C)c(-c2cc(C(=O)N3CCSCC3)n[nH]2)s1.
What is the InChIKey of [5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is OISPURMOIRIROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS2/c1-8-12(20-9(2)14-8)10-7-11(16-15-10)13(18)17-3-5-19-6-4-17/h7H,3-6H2,1-2H3,(H,15,16).
What are the key properties of [5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone?
[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 308.43 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 30848788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).