methyl 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate

C16H22N4O3S — CID 71701127

IUPACmethyl 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)CCc2c(C)n[nH]c2C)sc1C(C)C
InChIInChI=1S/C16H22N4O3S/c1-8(2)14-13(15(22)23-5)18-16(24-14)17-12(21)7-6-11-9(3)19-20-10(11)4/h8H,6-7H2,1-5H3,(H,19,20)(H,17,18,21)
InChIKeyQCNDRDOBPZGXKH-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.96
Rot. Bonds6

About methyl 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate

methyl 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 71701127) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is methyl 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
PubChem CID71701127
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Namemethyl 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)CCc2c(C)n[nH]c2C)sc1C(C)C
InChIInChI=1S/C16H22N4O3S/c1-8(2)14-13(15(22)23-5)18-16(24-14)17-12(21)7-6-11-9(3)19-20-10(11)4/h8H,6-7H2,1-5H3,(H,19,20)(H,17,18,21)
InChIKeyQCNDRDOBPZGXKH-UHFFFAOYSA-N
XLogP2.96
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate (CID 71701127) is methyl 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)CCc2c(C)n[nH]c2C)sc1C(C)C.
What is the InChIKey of methyl 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The InChIKey is QCNDRDOBPZGXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-8(2)14-13(15(22)23-5)18-16(24-14)17-12(21)7-6-11-9(3)19-20-10(11)4/h8H,6-7H2,1-5H3,(H,19,20)(H,17,18,21).
What are the key properties of methyl 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
methyl 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71701127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).