methyl 4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole-5-carboxylate

C13H19ClN2O2S — CID 65281664

IUPACmethyl 4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCCC(C)(C)CC2)nc1Cl
InChIInChI=1S/C13H19ClN2O2S/c1-13(2)5-4-7-16(8-6-13)12-15-10(14)9(19-12)11(17)18-3/h4-8H2,1-3H3
InChIKeyQGEIZDNPZAAZKR-UHFFFAOYSA-N
MW302.83 g/mol
LogP3.60
Rot. Bonds2

About methyl 4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole-5-carboxylate (PubChem CID 65281664) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is methyl 4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole-5-carboxylate
PubChem CID65281664
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC Namemethyl 4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCCC(C)(C)CC2)nc1Cl
InChIInChI=1S/C13H19ClN2O2S/c1-13(2)5-4-7-16(8-6-13)12-15-10(14)9(19-12)11(17)18-3/h4-8H2,1-3H3
InChIKeyQGEIZDNPZAAZKR-UHFFFAOYSA-N
XLogP3.60
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole-5-carboxylate (CID 65281664) is methyl 4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2CCCC(C)(C)CC2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is QGEIZDNPZAAZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S/c1-13(2)5-4-7-16(8-6-13)12-15-10(14)9(19-12)11(17)18-3/h4-8H2,1-3H3.
What are the key properties of methyl 4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 302.83 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 65281664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).