methyl 2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazole-5-carboxylate

C16H19ClN2O3S — CID 17391984

IUPACmethyl 2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)s1
InChIInChI=1S/C16H19ClN2O3S/c1-22-12(20)11-7-18-14(23-11)19-13(21)15-3-9-2-10(4-15)6-16(17,5-9)8-15/h7,9-10H,2-6,8H2,1H3,(H,18,19,21)
InChIKeyDVXBYYONWQTGPL-UHFFFAOYSA-N
MW354.86 g/mol
LogP3.45
Rot. Bonds3

About methyl 2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazole-5-carboxylate

methyl 2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 17391984) has the molecular formula C16H19ClN2O3S and a molecular weight of 354.86 g/mol. Its IUPAC name is methyl 2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazole-5-carboxylate
PubChem CID17391984
Molecular FormulaC16H19ClN2O3S
Molecular Weight354.86 g/mol
Exact Mass354.08
IUPAC Namemethyl 2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)s1
InChIInChI=1S/C16H19ClN2O3S/c1-22-12(20)11-7-18-14(23-11)19-13(21)15-3-9-2-10(4-15)6-16(17,5-9)8-15/h7,9-10H,2-6,8H2,1H3,(H,18,19,21)
InChIKeyDVXBYYONWQTGPL-UHFFFAOYSA-N
XLogP3.45
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazole-5-carboxylate (CID 17391984) is methyl 2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)s1.
What is the InChIKey of methyl 2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is DVXBYYONWQTGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3S/c1-22-12(20)11-7-18-14(23-11)19-13(21)15-3-9-2-10(4-15)6-16(17,5-9)8-15/h7,9-10H,2-6,8H2,1H3,(H,18,19,21).
What are the key properties of methyl 2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazole-5-carboxylate?
methyl 2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 354.86 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 17391984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).