methyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate

C11H17N3O2S — CID 12856243

IUPACmethyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCCCCC2)nc1N
InChIInChI=1S/C11H17N3O2S/c1-16-10(15)8-9(12)13-11(17-8)14-6-4-2-3-5-7-14/h2-7,12H2,1H3
InChIKeyGGAYPBMBKWDGEA-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.89
Rot. Bonds2

About methyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate

methyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate (PubChem CID 12856243) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is methyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate
PubChem CID12856243
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Namemethyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCCCCC2)nc1N
InChIInChI=1S/C11H17N3O2S/c1-16-10(15)8-9(12)13-11(17-8)14-6-4-2-3-5-7-14/h2-7,12H2,1H3
InChIKeyGGAYPBMBKWDGEA-UHFFFAOYSA-N
XLogP1.89
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(azocan-1-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 80570330
methyl 4-amino-2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
CID 46507857
propyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate
CID 116674041
methyl 4-amino-2-(3-ethoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate
CID 110277637
(4-amino-2-piperidin-1-yl-1,3-thiazol-5-yl)-pyrrolidin-1-ylmethanone
CID 116667420
(4-amino-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-piperidin-1-ylmethanone
CID 116665909
4-amino-N-(2-methoxyethyl)-N-methyl-2-piperidin-1-yl-1,3-thiazole-5-carboxamide
CID 116663288
1-(4-amino-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)propan-1-one
CID 96603841
4-amino-N-(1-methylcyclohexyl)-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide
CID 116664825
4-amino-2-(azepan-1-yl)-N-cyclopropyl-N-methyl-1,3-thiazole-5-carboxamide
CID 116669443
4-amino-N-(1-cyclopropylethyl)-2-piperidin-1-yl-1,3-thiazole-5-carboxamide
CID 116669998
4-amino-N-cyclopentyl-N-methyl-2-piperidin-1-yl-1,3-thiazole-5-carboxamide
CID 116669506

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate (CID 12856243) is methyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2CCCCCC2)nc1N.
What is the InChIKey of methyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is GGAYPBMBKWDGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-16-10(15)8-9(12)13-11(17-8)14-6-4-2-3-5-7-14/h2-7,12H2,1H3.
What are the key properties of methyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate?
methyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 255.34 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 12856243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).