methyl 2-[cyclopropyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-1,3-thiazole-5-carboxylate

C20H30N2O4S — CID 166214626

IUPACmethyl 2-[cyclopropyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N(C(=O)COC2CC(C)CCC2C(C)C)C2CC2)s1
InChIInChI=1S/C20H30N2O4S/c1-12(2)15-8-5-13(3)9-16(15)26-11-18(23)22(14-6-7-14)20-21-10-17(27-20)19(24)25-4/h10,12-16H,5-9,11H2,1-4H3
InChIKeyPMRZJPXJUDNDRP-UHFFFAOYSA-N
MW394.54 g/mol
LogP3.90
Rot. Bonds7

About methyl 2-[cyclopropyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-1,3-thiazole-5-carboxylate

methyl 2-[cyclopropyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 166214626) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is methyl 2-[cyclopropyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[cyclopropyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID166214626
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Namemethyl 2-[cyclopropyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N(C(=O)COC2CC(C)CCC2C(C)C)C2CC2)s1
InChIInChI=1S/C20H30N2O4S/c1-12(2)15-8-5-13(3)9-16(15)26-11-18(23)22(14-6-7-14)20-21-10-17(27-20)19(24)25-4/h10,12-16H,5-9,11H2,1-4H3
InChIKeyPMRZJPXJUDNDRP-UHFFFAOYSA-N
XLogP3.90
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[cyclopropyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[cyclopropyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-1,3-thiazole-5-carboxylate (CID 166214626) is methyl 2-[cyclopropyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[cyclopropyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[cyclopropyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(N(C(=O)COC2CC(C)CCC2C(C)C)C2CC2)s1.
What is the InChIKey of methyl 2-[cyclopropyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is PMRZJPXJUDNDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-12(2)15-8-5-13(3)9-16(15)26-11-18(23)22(14-6-7-14)20-21-10-17(27-20)19(24)25-4/h10,12-16H,5-9,11H2,1-4H3.
What are the key properties of methyl 2-[cyclopropyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-1,3-thiazole-5-carboxylate?
methyl 2-[cyclopropyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 394.54 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[cyclopropyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 166214626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).