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

C20H31N3O3S2 — CID 87185806

IUPACethyl 3-[[2-[[cyclobutyl(cycloheptyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate
SMILESCCOC(=O)CCSc1cnc(NC(=O)N(C2CCCCCC2)C2CCC2)s1
InChIInChI=1S/C20H31N3O3S2/c1-2-26-17(24)12-13-27-18-14-21-19(28-18)22-20(25)23(16-10-7-11-16)15-8-5-3-4-6-9-15/h14-16H,2-13H2,1H3,(H,21,22,25)
InChIKeyGLMLCNROXBNJKX-UHFFFAOYSA-N
MW425.62 g/mol
LogP5.30
Rot. Bonds8

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

ethyl 3-[[2-[[cyclobutyl(cycloheptyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate (PubChem CID 87185806) has the molecular formula C20H31N3O3S2 and a molecular weight of 425.62 g/mol. Its IUPAC name is ethyl 3-[[2-[[cyclobutyl(cycloheptyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[cyclobutyl(cycloheptyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate
PubChem CID87185806
Molecular FormulaC20H31N3O3S2
Molecular Weight425.62 g/mol
Exact Mass425.18
IUPAC Nameethyl 3-[[2-[[cyclobutyl(cycloheptyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate
SMILESCCOC(=O)CCSc1cnc(NC(=O)N(C2CCCCCC2)C2CCC2)s1
InChIInChI=1S/C20H31N3O3S2/c1-2-26-17(24)12-13-27-18-14-21-19(28-18)22-20(25)23(16-10-7-11-16)15-8-5-3-4-6-9-15/h14-16H,2-13H2,1H3,(H,21,22,25)
InChIKeyGLMLCNROXBNJKX-UHFFFAOYSA-N
XLogP5.30
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 ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[cyclobutyl(cycloheptyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate?
The IUPAC name of ethyl 3-[[2-[[cyclobutyl(cycloheptyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate (CID 87185806) is ethyl 3-[[2-[[cyclobutyl(cycloheptyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 3-[[2-[[cyclobutyl(cycloheptyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl 3-[[2-[[cyclobutyl(cycloheptyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate is CCOC(=O)CCSc1cnc(NC(=O)N(C2CCCCCC2)C2CCC2)s1.
What is the InChIKey of ethyl 3-[[2-[[cyclobutyl(cycloheptyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate?
The InChIKey is GLMLCNROXBNJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S2/c1-2-26-17(24)12-13-27-18-14-21-19(28-18)22-20(25)23(16-10-7-11-16)15-8-5-3-4-6-9-15/h14-16H,2-13H2,1H3,(H,21,22,25).
What are the key properties of ethyl 3-[[2-[[cyclobutyl(cycloheptyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate?
ethyl 3-[[2-[[cyclobutyl(cycloheptyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate has a molecular weight of 425.62 g/mol, XLogP of 5.30, 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(cycloheptyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate is sourced from PubChem (CID 87185806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).