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

C13H21N3O2S — CID 116674041

IUPACpropyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate
SMILESCCCOC(=O)c1sc(N2CCCCCC2)nc1N
InChIInChI=1S/C13H21N3O2S/c1-2-9-18-12(17)10-11(14)15-13(19-10)16-7-5-3-4-6-8-16/h2-9,14H2,1H3
InChIKeyYCMNNOJHAXOFJM-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.67
Rot. Bonds4

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

propyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate (PubChem CID 116674041) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is propyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namepropyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate
PubChem CID116674041
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Namepropyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate
SMILESCCCOC(=O)c1sc(N2CCCCCC2)nc1N
InChIInChI=1S/C13H21N3O2S/c1-2-9-18-12(17)10-11(14)15-13(19-10)16-7-5-3-4-6-8-16/h2-9,14H2,1H3
InChIKeyYCMNNOJHAXOFJM-UHFFFAOYSA-N
XLogP2.67
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate
CID 12856243
1-(4-amino-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)propan-1-one
CID 96603841
4-amino-N-(2-methoxyethyl)-N-methyl-2-piperidin-1-yl-1,3-thiazole-5-carboxamide
CID 116663288
(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-pentan-2-yl-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide
CID 116668009
4-amino-N-(2-amino-2-oxoethyl)-2-(azepan-1-yl)-N-methyl-1,3-thiazole-5-carboxamide
CID 116669853
4-amino-N-(2-propan-2-yloxyethyl)-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide
CID 116673372
4-amino-2-(azepan-1-yl)-N-cyclopropyl-N-methyl-1,3-thiazole-5-carboxamide
CID 116669443
methyl 4-amino-2-(3-ethoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate
CID 110277637
2-[(4-amino-2-pyrrolidin-1-yl-1,3-thiazole-5-carbonyl)amino]ethyl carbamate
CID 116672202
4-amino-N-(2-ethoxy-2-methylpropyl)-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide
CID 114944967

Frequently Asked Questions

What is the IUPAC name of propyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of propyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate (CID 116674041) is propyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for propyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for propyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate is CCCOC(=O)c1sc(N2CCCCCC2)nc1N.
What is the InChIKey of propyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is YCMNNOJHAXOFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-2-9-18-12(17)10-11(14)15-13(19-10)16-7-5-3-4-6-8-16/h2-9,14H2,1H3.
What are the key properties of propyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate?
propyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 283.40 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 116674041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).