ethyl 3-[[2-[[cyclobutyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate

C20H31N3O3S2 — CID 87186052

IUPACethyl 3-[[2-[[cyclobutyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate
SMILESCCOC(=O)CCSc1cnc(NC(=O)N(C2CCC2)C2CCC(C)CC2)s1
InChIInChI=1S/C20H31N3O3S2/c1-3-26-17(24)11-12-27-18-13-21-19(28-18)22-20(25)23(15-5-4-6-15)16-9-7-14(2)8-10-16/h13-16H,3-12H2,1-2H3,(H,21,22,25)
InChIKeyAPXWKGOBGYWWJT-UHFFFAOYSA-N
MW425.62 g/mol
LogP5.15
Rot. Bonds8

About ethyl 3-[[2-[[cyclobutyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate

ethyl 3-[[2-[[cyclobutyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate (PubChem CID 87186052) has the molecular formula C20H31N3O3S2 and a molecular weight of 425.62 g/mol. Its IUPAC name is ethyl 3-[[2-[[cyclobutyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[cyclobutyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate
PubChem CID87186052
Molecular FormulaC20H31N3O3S2
Molecular Weight425.62 g/mol
Exact Mass425.18
IUPAC Nameethyl 3-[[2-[[cyclobutyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate
SMILESCCOC(=O)CCSc1cnc(NC(=O)N(C2CCC2)C2CCC(C)CC2)s1
InChIInChI=1S/C20H31N3O3S2/c1-3-26-17(24)11-12-27-18-13-21-19(28-18)22-20(25)23(15-5-4-6-15)16-9-7-14(2)8-10-16/h13-16H,3-12H2,1-2H3,(H,21,22,25)
InChIKeyAPXWKGOBGYWWJT-UHFFFAOYSA-N
XLogP5.15
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.62
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[2-[[cyclobutyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate with MolForge

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Related Compounds

ethyl 3-[[2-[[cyclobutyl(cycloheptyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate
CID 87185806
methyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate
CID 87185916
methyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate;hydrochloride
CID 173026501
1,1-dicyclohexyl-3-(5-pentylsulfanyl-1,3-thiazol-2-yl)urea
CID 87192872
3-[[2-[[cyclohexyl-[1-(methylcarbamoyl)piperidin-4-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
CID 143391362
1-cyclopentyl-1-(4-methylcyclohexyl)-3-(5-sulfanyl-1,3-thiazol-2-yl)urea
CID 141119422
1-(1-acetylpiperidin-4-yl)-3-[5-(3,4-dihydro-2H-pyrrol-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]-1-(4-methylcyclohexyl)urea
CID 58183147
2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazole-5-sulfonic acid
CID 87416992
3-[5-(3,3-dihydroxypropylsulfanyl)-1,3-thiazol-2-yl]-1-(3-methylbutyl)-1-(4-methylcyclohexyl)urea
CID 149268887
ethyl 2-[[5-[[(4-methylcyclohexyl)-(oxan-4-yl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 66872366
ethyl 3-[[2-[[2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate
CID 76631248
ethyl 2-[[5-[[cyclohexyl(cyclopentyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 66872747

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[cyclobutyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate?
The IUPAC name of ethyl 3-[[2-[[cyclobutyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate (CID 87186052) is ethyl 3-[[2-[[cyclobutyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 3-[[2-[[cyclobutyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl 3-[[2-[[cyclobutyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate is CCOC(=O)CCSc1cnc(NC(=O)N(C2CCC2)C2CCC(C)CC2)s1.
What is the InChIKey of ethyl 3-[[2-[[cyclobutyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate?
The InChIKey is APXWKGOBGYWWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S2/c1-3-26-17(24)11-12-27-18-13-21-19(28-18)22-20(25)23(15-5-4-6-15)16-9-7-14(2)8-10-16/h13-16H,3-12H2,1-2H3,(H,21,22,25).
What are the key properties of ethyl 3-[[2-[[cyclobutyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate?
ethyl 3-[[2-[[cyclobutyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate has a molecular weight of 425.62 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[cyclobutyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate is sourced from PubChem (CID 87186052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).