methyl 1-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylate

C16H20N4O3S — CID 119041122

IUPACmethyl 1-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2csc(-c3cnn(C)c3)n2)CCCCC1
InChIInChI=1S/C16H20N4O3S/c1-20-9-11(8-17-20)14-18-12(10-24-14)13(21)19-16(15(22)23-2)6-4-3-5-7-16/h8-10H,3-7H2,1-2H3,(H,19,21)
InChIKeySFZHPGSKYHULLK-UHFFFAOYSA-N
MW348.43 g/mol
LogP2.15
Rot. Bonds4

About methyl 1-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylate

methyl 1-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 119041122) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is methyl 1-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylate
PubChem CID119041122
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Namemethyl 1-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2csc(-c3cnn(C)c3)n2)CCCCC1
InChIInChI=1S/C16H20N4O3S/c1-20-9-11(8-17-20)14-18-12(10-24-14)13(21)19-16(15(22)23-2)6-4-3-5-7-16/h8-10H,3-7H2,1-2H3,(H,19,21)
InChIKeySFZHPGSKYHULLK-UHFFFAOYSA-N
XLogP2.15
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylate (CID 119041122) is methyl 1-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)c2csc(-c3cnn(C)c3)n2)CCCCC1.
What is the InChIKey of methyl 1-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is SFZHPGSKYHULLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-20-9-11(8-17-20)14-18-12(10-24-14)13(21)19-16(15(22)23-2)6-4-3-5-7-16/h8-10H,3-7H2,1-2H3,(H,19,21).
What are the key properties of methyl 1-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylate?
methyl 1-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 348.43 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 119041122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).