methyl 4-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]-1,3-thiazole-5-carboxylate

C16H23ClN2O4S — CID 86814445

IUPACmethyl 4-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC2CCC(C(=O)OC(C)(C)C)CC2)nc1Cl
InChIInChI=1S/C16H23ClN2O4S/c1-16(2,3)23-13(20)9-5-7-10(8-6-9)18-15-19-12(17)11(24-15)14(21)22-4/h9-10H,5-8H2,1-4H3,(H,18,19)
InChIKeyPDHSMCTZVPFIIP-UHFFFAOYSA-N
MW374.89 g/mol
LogP3.90
Rot. Bonds4

About methyl 4-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 86814445) has the molecular formula C16H23ClN2O4S and a molecular weight of 374.89 g/mol. Its IUPAC name is methyl 4-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID86814445
Molecular FormulaC16H23ClN2O4S
Molecular Weight374.89 g/mol
Exact Mass374.11
IUPAC Namemethyl 4-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC2CCC(C(=O)OC(C)(C)C)CC2)nc1Cl
InChIInChI=1S/C16H23ClN2O4S/c1-16(2,3)23-13(20)9-5-7-10(8-6-9)18-15-19-12(17)11(24-15)14(21)22-4/h9-10H,5-8H2,1-4H3,(H,18,19)
InChIKeyPDHSMCTZVPFIIP-UHFFFAOYSA-N
XLogP3.90
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]-1,3-thiazole-5-carboxylate (CID 86814445) is methyl 4-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC2CCC(C(=O)OC(C)(C)C)CC2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is PDHSMCTZVPFIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O4S/c1-16(2,3)23-13(20)9-5-7-10(8-6-9)18-15-19-12(17)11(24-15)14(21)22-4/h9-10H,5-8H2,1-4H3,(H,18,19).
What are the key properties of methyl 4-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 374.89 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 86814445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).