trans-(1R,2R)-2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate

C12H15N2O3S- — CID 2304237

IUPACtrans-(1R,2R)-2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
SMILESCc1cnc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])s1
InChIInChI=1S/C12H16N2O3S/c1-7-6-13-12(18-7)14-10(15)8-4-2-3-5-9(8)11(16)17/h6,8-9H,2-5H2,1H3,(H,16,17)(H,13,14,15)/p-1/t8-,9-/m1/s1
InChIKeyOHKVKHXJDOPCAO-RKDXNWHRSA-M
MW267.33 g/mol
LogP0.95
Rot. Bonds3

About trans-(1R,2R)-2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate

trans-(1R,2R)-2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate (PubChem CID 2304237) has the molecular formula C12H15N2O3S- and a molecular weight of 267.33 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
PubChem CID2304237
Molecular FormulaC12H15N2O3S-
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Nametrans-(1R,2R)-2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
SMILESCc1cnc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])s1
InChIInChI=1S/C12H16N2O3S/c1-7-6-13-12(18-7)14-10(15)8-4-2-3-5-9(8)11(16)17/h6,8-9H,2-5H2,1H3,(H,16,17)(H,13,14,15)/p-1/t8-,9-/m1/s1
InChIKeyOHKVKHXJDOPCAO-RKDXNWHRSA-M
XLogP0.95
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of trans-(1R,2R)-2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate (CID 2304237) is trans-(1R,2R)-2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-(1R,2R)-2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-(1R,2R)-2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate is Cc1cnc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])s1.
What is the InChIKey of trans-(1R,2R)-2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is OHKVKHXJDOPCAO-RKDXNWHRSA-M. The full InChI is InChI=1S/C12H16N2O3S/c1-7-6-13-12(18-7)14-10(15)8-4-2-3-5-9(8)11(16)17/h6,8-9H,2-5H2,1H3,(H,16,17)(H,13,14,15)/p-1/t8-,9-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate?
trans-(1R,2R)-2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 2304237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).