methyl 2-[[2-(4,5-dicyclohexylpentanoylamino)-1,3-thiazol-5-yl]sulfanyl]acetate

C23H36N2O3S2 — CID 143074838

IUPACmethyl 2-[[2-(4,5-dicyclohexylpentanoylamino)-1,3-thiazol-5-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1cnc(NC(=O)CCC(CC2CCCCC2)C2CCCCC2)s1
InChIInChI=1S/C23H36N2O3S2/c1-28-21(27)16-29-22-15-24-23(30-22)25-20(26)13-12-19(18-10-6-3-7-11-18)14-17-8-4-2-5-9-17/h15,17-19H,2-14,16H2,1H3,(H,24,25,26)
InChIKeyCJWQEEBQNBCZEZ-UHFFFAOYSA-N
MW452.69 g/mol
LogP6.29
Rot. Bonds10

About methyl 2-[[2-(4,5-dicyclohexylpentanoylamino)-1,3-thiazol-5-yl]sulfanyl]acetate

methyl 2-[[2-(4,5-dicyclohexylpentanoylamino)-1,3-thiazol-5-yl]sulfanyl]acetate (PubChem CID 143074838) has the molecular formula C23H36N2O3S2 and a molecular weight of 452.69 g/mol. Its IUPAC name is methyl 2-[[2-(4,5-dicyclohexylpentanoylamino)-1,3-thiazol-5-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(4,5-dicyclohexylpentanoylamino)-1,3-thiazol-5-yl]sulfanyl]acetate
PubChem CID143074838
Molecular FormulaC23H36N2O3S2
Molecular Weight452.69 g/mol
Exact Mass452.22
IUPAC Namemethyl 2-[[2-(4,5-dicyclohexylpentanoylamino)-1,3-thiazol-5-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1cnc(NC(=O)CCC(CC2CCCCC2)C2CCCCC2)s1
InChIInChI=1S/C23H36N2O3S2/c1-28-21(27)16-29-22-15-24-23(30-22)25-20(26)13-12-19(18-10-6-3-7-11-18)14-17-8-4-2-5-9-17/h15,17-19H,2-14,16H2,1H3,(H,24,25,26)
InChIKeyCJWQEEBQNBCZEZ-UHFFFAOYSA-N
XLogP6.29
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.69
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(4,5-dicyclohexylpentanoylamino)-1,3-thiazol-5-yl]sulfanyl]acetate with MolForge

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Related Compounds

2-[[2-[[5-cyclohexyl-4-[4-[[4-(1,1-difluoroethyl)phenoxy]methyl]cyclohexyl]pentanoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 143391346
2-cyclohexyl-N-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]acetamide
CID 22971023
2-[[2-[[4-cyclohexyl-4-[(3R)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]butanoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 147174816
2-[[2-[[cyclohexyl(3-methylbutyl)carbamoyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 143391421
ethyl 4-[2-(4-methylcyclohexyl)-5-[(5-methyl-1,3-thiazol-2-yl)amino]-5-oxopentyl]cyclohexane-1-carboxylate
CID 143074669
tert-butyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]acetate
CID 5329661
2-cyclohexyl-N-[5-[1-(5-ethyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]acetamide
CID 22971021
ethyl 2-[4-[2-(4,4-dicyclohexylbutanoylamino)-1,3-thiazole-5-carbonyl]piperazin-1-yl]acetate
CID 152806089
ethyl 3-[[2-[[cyclobutyl(cycloheptyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate
CID 87185806
2-[[2-[[cyclohexyl-[3-(4-methoxyphenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 87420219
3-cyclopentyl-N-(5-fluoro-1,3-thiazol-2-yl)propanamide
CID 87418060
ethyl 2-[[2-[[cyclopentylmethyl-[3-(ethylcarbamoyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate
CID 86629914

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4,5-dicyclohexylpentanoylamino)-1,3-thiazol-5-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[2-(4,5-dicyclohexylpentanoylamino)-1,3-thiazol-5-yl]sulfanyl]acetate (CID 143074838) is methyl 2-[[2-(4,5-dicyclohexylpentanoylamino)-1,3-thiazol-5-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[2-(4,5-dicyclohexylpentanoylamino)-1,3-thiazol-5-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[2-(4,5-dicyclohexylpentanoylamino)-1,3-thiazol-5-yl]sulfanyl]acetate is COC(=O)CSc1cnc(NC(=O)CCC(CC2CCCCC2)C2CCCCC2)s1.
What is the InChIKey of methyl 2-[[2-(4,5-dicyclohexylpentanoylamino)-1,3-thiazol-5-yl]sulfanyl]acetate?
The InChIKey is CJWQEEBQNBCZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O3S2/c1-28-21(27)16-29-22-15-24-23(30-22)25-20(26)13-12-19(18-10-6-3-7-11-18)14-17-8-4-2-5-9-17/h15,17-19H,2-14,16H2,1H3,(H,24,25,26).
What are the key properties of methyl 2-[[2-(4,5-dicyclohexylpentanoylamino)-1,3-thiazol-5-yl]sulfanyl]acetate?
methyl 2-[[2-(4,5-dicyclohexylpentanoylamino)-1,3-thiazol-5-yl]sulfanyl]acetate has a molecular weight of 452.69 g/mol, XLogP of 6.29, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4,5-dicyclohexylpentanoylamino)-1,3-thiazol-5-yl]sulfanyl]acetate is sourced from PubChem (CID 143074838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).