ethyl 4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]azepane-1-carboxylate

C17H27N3O2S — CID 78318932

IUPACethyl 4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3nccs3)CC2)CC1
InChIInChI=1S/C17H27N3O2S/c1-2-22-17(21)20-9-3-4-15(7-12-20)19-10-5-14(6-11-19)16-18-8-13-23-16/h8,13-15H,2-7,9-12H2,1H3
InChIKeyXTMWMPAVXOGZIE-UHFFFAOYSA-N
MW337.49 g/mol
LogP3.33
Rot. Bonds3

About ethyl 4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]azepane-1-carboxylate

ethyl 4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]azepane-1-carboxylate (PubChem CID 78318932) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is ethyl 4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]azepane-1-carboxylate
PubChem CID78318932
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Nameethyl 4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3nccs3)CC2)CC1
InChIInChI=1S/C17H27N3O2S/c1-2-22-17(21)20-9-3-4-15(7-12-20)19-10-5-14(6-11-19)16-18-8-13-23-16/h8,13-15H,2-7,9-12H2,1H3
InChIKeyXTMWMPAVXOGZIE-UHFFFAOYSA-N
XLogP3.33
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-(2-thiazolyl)[1,4'-bipiperidine]-1'-carboxylate
CID 78318313
ethyl 4-[[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]amino]piperidine-1-carboxylate
CID 97611339
4-Fluoro-4-thiazol-2-yl-piperidine-1-carboxylic acid tert-butyl ester
CID 57423797
Tert-butyl 4-(1,3-thiazol-2-ylmethyl)piperidine-1-carboxylate
CID 18538756
3-(2-Thiazolyl)-1-piperidinecarboxylic acid 1,1-dimethylethyl ester
CID 53485227
2-Methylpropyl 4-(1,3-thiazole-2-carbonyl)piperidine-1-carboxylate
CID 56975200
4-[(2-Methoxy-ethyl)-thiazol-2-ylmethyl-amino]-piperidine-1-carboxylic acid tert-butyl ester
CID 57494025
Tert-butyl 4-(thiazol-2-yl)piperidine-1-carboxylate
CID 58179889
4-{(3-Methyl-butyl)-[(thiazol-2-yl)-methyl]-amino}-piperidine-1-carboxylic acid tert-butyl ester
CID 68577174
Butyl 4-(1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 69207926
tert-butyl (3S,4S)-4-methoxy-3-(1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 89713519
Tert-butyl 4-methoxy-3-(1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 89713520

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]azepane-1-carboxylate (CID 78318932) is ethyl 4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(c3nccs3)CC2)CC1.
What is the InChIKey of ethyl 4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is XTMWMPAVXOGZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-2-22-17(21)20-9-3-4-15(7-12-20)19-10-5-14(6-11-19)16-18-8-13-23-16/h8,13-15H,2-7,9-12H2,1H3.
What are the key properties of ethyl 4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 337.49 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 78318932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).