[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate

C22H28N4O5S — CID 46812649

IUPAC[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCc1noc(C)c1CSc1ncccc1C(=O)OCC(=O)NC(=O)NC1CCCCC1C
InChIInChI=1S/C22H28N4O5S/c1-13-7-4-5-9-18(13)24-22(29)25-19(27)11-30-21(28)16-8-6-10-23-20(16)32-12-17-14(2)26-31-15(17)3/h6,8,10,13,18H,4-5,7,9,11-12H2,1-3H3,(H2,24,25,27,29)
InChIKeyNDCIIKRBPBWLKU-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.54
Rot. Bonds7

About [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate

[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate (PubChem CID 46812649) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
PubChem CID46812649
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC Name[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCc1noc(C)c1CSc1ncccc1C(=O)OCC(=O)NC(=O)NC1CCCCC1C
InChIInChI=1S/C22H28N4O5S/c1-13-7-4-5-9-18(13)24-22(29)25-19(27)11-30-21(28)16-8-6-10-23-20(16)32-12-17-14(2)26-31-15(17)3/h6,8,10,13,18H,4-5,7,9,11-12H2,1-3H3,(H2,24,25,27,29)
InChIKeyNDCIIKRBPBWLKU-UHFFFAOYSA-N
XLogP3.54
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31750999
[2-(tert-butylamino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 18192501
[2-(4-acetamidoanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31751139
cyclohexyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 78802072
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867736
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 55391888
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7654783
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31751332
(5-methyl-1,2-oxazol-3-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8815152
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7798258
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31751958
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31752041

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
The IUPAC name of [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate (CID 46812649) is [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
The canonical SMILES for [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate is Cc1noc(C)c1CSc1ncccc1C(=O)OCC(=O)NC(=O)NC1CCCCC1C.
What is the InChIKey of [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
The InChIKey is NDCIIKRBPBWLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S/c1-13-7-4-5-9-18(13)24-22(29)25-19(27)11-30-21(28)16-8-6-10-23-20(16)32-12-17-14(2)26-31-15(17)3/h6,8,10,13,18H,4-5,7,9,11-12H2,1-3H3,(H2,24,25,27,29).
What are the key properties of [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate has a molecular weight of 460.56 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 46812649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).