[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C20H23ClN4O5S — CID 40910267

IUPAC[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESC[C@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C20H23ClN4O5S/c1-12-4-2-3-5-15(12)22-19(28)23-16(26)10-29-17(27)11-31-20-25-24-18(30-20)13-6-8-14(21)9-7-13/h6-9,12,15H,2-5,10-11H2,1H3,(H2,22,23,26,28)/t12-,15-/m0/s1
InChIKeyKXVRDVOKKFDHFH-WFASDCNBSA-N
MW466.95 g/mol
LogP3.43
Rot. Bonds7

About [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 40910267) has the molecular formula C20H23ClN4O5S and a molecular weight of 466.95 g/mol. Its IUPAC name is [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID40910267
Molecular FormulaC20H23ClN4O5S
Molecular Weight466.95 g/mol
Exact Mass466.11
IUPAC Name[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESC[C@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C20H23ClN4O5S/c1-12-4-2-3-5-15(12)22-19(28)23-16(26)10-29-17(27)11-31-20-25-24-18(30-20)13-6-8-14(21)9-7-13/h6-9,12,15H,2-5,10-11H2,1H3,(H2,22,23,26,28)/t12-,15-/m0/s1
InChIKeyKXVRDVOKKFDHFH-WFASDCNBSA-N
XLogP3.43
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.95
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 98293859
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]acetamide
CID 7805693
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide
CID 7805692
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8579280
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8579279
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 42967430
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7562747
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 22829790
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 2696256
N-(cyclohexylcarbamoyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7533559
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1071905
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclohexyl-N-cyclopropylacetamide
CID 55587522

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 40910267) is [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is KXVRDVOKKFDHFH-WFASDCNBSA-N. The full InChI is InChI=1S/C20H23ClN4O5S/c1-12-4-2-3-5-15(12)22-19(28)23-16(26)10-29-17(27)11-31-20-25-24-18(30-20)13-6-8-14(21)9-7-13/h6-9,12,15H,2-5,10-11H2,1H3,(H2,22,23,26,28)/t12-,15-/m0/s1.
What are the key properties of [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 466.95 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 40910267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).