methyl 2-(1-aminocycloheptyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate

C14H22N2O3S — CID 114358533

IUPACmethyl 2-(1-aminocycloheptyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate
SMILESCOCc1nc(C2(N)CCCCCC2)sc1C(=O)OC
InChIInChI=1S/C14H22N2O3S/c1-18-9-10-11(12(17)19-2)20-13(16-10)14(15)7-5-3-4-6-8-14/h3-9,15H2,1-2H3
InChIKeyPHZNZCCGKYOKJV-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.58
Rot. Bonds4

About methyl 2-(1-aminocycloheptyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate

methyl 2-(1-aminocycloheptyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate (PubChem CID 114358533) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is methyl 2-(1-aminocycloheptyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-aminocycloheptyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate
PubChem CID114358533
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Namemethyl 2-(1-aminocycloheptyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate
SMILESCOCc1nc(C2(N)CCCCCC2)sc1C(=O)OC
InChIInChI=1S/C14H22N2O3S/c1-18-9-10-11(12(17)19-2)20-13(16-10)14(15)7-5-3-4-6-8-14/h3-9,15H2,1-2H3
InChIKeyPHZNZCCGKYOKJV-UHFFFAOYSA-N
XLogP2.58
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-(1-aminocycloheptyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-aminocycloheptyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(1-aminocycloheptyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate (CID 114358533) is methyl 2-(1-aminocycloheptyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(1-aminocycloheptyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(1-aminocycloheptyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate is COCc1nc(C2(N)CCCCCC2)sc1C(=O)OC.
What is the InChIKey of methyl 2-(1-aminocycloheptyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is PHZNZCCGKYOKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-18-9-10-11(12(17)19-2)20-13(16-10)14(15)7-5-3-4-6-8-14/h3-9,15H2,1-2H3.
What are the key properties of methyl 2-(1-aminocycloheptyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate?
methyl 2-(1-aminocycloheptyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 298.41 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-aminocycloheptyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 114358533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).