methyl 2-(dicyclohexylcarbamoylamino)-2-(1,3-thiazol-5-ylsulfanyl)acetate

C19H29N3O3S2 — CID 67487006

IUPACmethyl 2-(dicyclohexylcarbamoylamino)-2-(1,3-thiazol-5-ylsulfanyl)acetate
SMILESCOC(=O)C(NC(=O)N(C1CCCCC1)C1CCCCC1)Sc1cncs1
InChIInChI=1S/C19H29N3O3S2/c1-25-18(23)17(27-16-12-20-13-26-16)21-19(24)22(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h12-15,17H,2-11H2,1H3,(H,21,24)
InChIKeyZYAWJYJJJZQEAB-UHFFFAOYSA-N
MW411.59 g/mol
LogP4.41
Rot. Bonds6

About methyl 2-(dicyclohexylcarbamoylamino)-2-(1,3-thiazol-5-ylsulfanyl)acetate

methyl 2-(dicyclohexylcarbamoylamino)-2-(1,3-thiazol-5-ylsulfanyl)acetate (PubChem CID 67487006) has the molecular formula C19H29N3O3S2 and a molecular weight of 411.59 g/mol. Its IUPAC name is methyl 2-(dicyclohexylcarbamoylamino)-2-(1,3-thiazol-5-ylsulfanyl)acetate.

Molecular Properties

Compound Namemethyl 2-(dicyclohexylcarbamoylamino)-2-(1,3-thiazol-5-ylsulfanyl)acetate
PubChem CID67487006
Molecular FormulaC19H29N3O3S2
Molecular Weight411.59 g/mol
Exact Mass411.17
IUPAC Namemethyl 2-(dicyclohexylcarbamoylamino)-2-(1,3-thiazol-5-ylsulfanyl)acetate
SMILESCOC(=O)C(NC(=O)N(C1CCCCC1)C1CCCCC1)Sc1cncs1
InChIInChI=1S/C19H29N3O3S2/c1-25-18(23)17(27-16-12-20-13-26-16)21-19(24)22(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h12-15,17H,2-11H2,1H3,(H,21,24)
InChIKeyZYAWJYJJJZQEAB-UHFFFAOYSA-N
XLogP4.41
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(dicyclohexylcarbamoylamino)-2-(1,3-thiazol-5-ylsulfanyl)acetate?
The IUPAC name of methyl 2-(dicyclohexylcarbamoylamino)-2-(1,3-thiazol-5-ylsulfanyl)acetate (CID 67487006) is methyl 2-(dicyclohexylcarbamoylamino)-2-(1,3-thiazol-5-ylsulfanyl)acetate.
What is the SMILES notation for methyl 2-(dicyclohexylcarbamoylamino)-2-(1,3-thiazol-5-ylsulfanyl)acetate?
The canonical SMILES for methyl 2-(dicyclohexylcarbamoylamino)-2-(1,3-thiazol-5-ylsulfanyl)acetate is COC(=O)C(NC(=O)N(C1CCCCC1)C1CCCCC1)Sc1cncs1.
What is the InChIKey of methyl 2-(dicyclohexylcarbamoylamino)-2-(1,3-thiazol-5-ylsulfanyl)acetate?
The InChIKey is ZYAWJYJJJZQEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S2/c1-25-18(23)17(27-16-12-20-13-26-16)21-19(24)22(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h12-15,17H,2-11H2,1H3,(H,21,24).
What are the key properties of methyl 2-(dicyclohexylcarbamoylamino)-2-(1,3-thiazol-5-ylsulfanyl)acetate?
methyl 2-(dicyclohexylcarbamoylamino)-2-(1,3-thiazol-5-ylsulfanyl)acetate has a molecular weight of 411.59 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(dicyclohexylcarbamoylamino)-2-(1,3-thiazol-5-ylsulfanyl)acetate is sourced from PubChem (CID 67487006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).