azepane;1-[2-(2-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-2-piperidin-1-ylethanone

C25H37N3OS — CID 143281321

IUPACazepane;1-[2-(2-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-2-piperidin-1-ylethanone
SMILESC1CCCNCC1.CCc1ccccc1-c1nc(C)c(C(=O)CN2CCCCC2)s1
InChIInChI=1S/C19H24N2OS.C6H13N/c1-3-15-9-5-6-10-16(15)19-20-14(2)18(23-19)17(22)13-21-11-7-4-8-12-21;1-2-4-6-7-5-3-1/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3;7H,1-6H2
InChIKeyJGWMSPBYKJSDKZ-UHFFFAOYSA-N
MW427.66 g/mol
LogP5.50
Rot. Bonds5

About azepane;1-[2-(2-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-2-piperidin-1-ylethanone

azepane;1-[2-(2-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-2-piperidin-1-ylethanone (PubChem CID 143281321) has the molecular formula C25H37N3OS and a molecular weight of 427.66 g/mol. Its IUPAC name is azepane;1-[2-(2-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-2-piperidin-1-ylethanone.

Molecular Properties

Compound Nameazepane;1-[2-(2-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-2-piperidin-1-ylethanone
PubChem CID143281321
Molecular FormulaC25H37N3OS
Molecular Weight427.66 g/mol
Exact Mass427.27
IUPAC Nameazepane;1-[2-(2-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-2-piperidin-1-ylethanone
SMILESC1CCCNCC1.CCc1ccccc1-c1nc(C)c(C(=O)CN2CCCCC2)s1
InChIInChI=1S/C19H24N2OS.C6H13N/c1-3-15-9-5-6-10-16(15)19-20-14(2)18(23-19)17(22)13-21-11-7-4-8-12-21;1-2-4-6-7-5-3-1/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3;7H,1-6H2
InChIKeyJGWMSPBYKJSDKZ-UHFFFAOYSA-N
XLogP5.50
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.66
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(azepan-1-yl)piperidin-1-yl]-[2-(2-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 59338537
4-ethyl-2-(2-ethylphenyl)-1,3-thiazole-5-carboxylic acid
CID 113459536
[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
CID 39080567
[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 53016699
2-(2,3-dichlorophenyl)-4-methyl-N-(2-piperidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 59337953
2-[4-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30469221
4-methyl-2-[4-(piperidin-1-ylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 39161115
2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 94805116
(4-butyl-1,4-diazepan-1-yl)-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 59337995
2-[4-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 46637225
(4-butyl-1,4-diazepan-1-yl)-[4-methyl-2-(2-propan-2-ylphenyl)-1,3-thiazol-5-yl]methanone
CID 59338796
2-(2-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980399

Frequently Asked Questions

What is the IUPAC name of azepane;1-[2-(2-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-2-piperidin-1-ylethanone?
The IUPAC name of azepane;1-[2-(2-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-2-piperidin-1-ylethanone (CID 143281321) is azepane;1-[2-(2-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-2-piperidin-1-ylethanone.
What is the SMILES notation for azepane;1-[2-(2-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-2-piperidin-1-ylethanone?
The canonical SMILES for azepane;1-[2-(2-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-2-piperidin-1-ylethanone is C1CCCNCC1.CCc1ccccc1-c1nc(C)c(C(=O)CN2CCCCC2)s1.
What is the InChIKey of azepane;1-[2-(2-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-2-piperidin-1-ylethanone?
The InChIKey is JGWMSPBYKJSDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS.C6H13N/c1-3-15-9-5-6-10-16(15)19-20-14(2)18(23-19)17(22)13-21-11-7-4-8-12-21;1-2-4-6-7-5-3-1/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3;7H,1-6H2.
What are the key properties of azepane;1-[2-(2-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-2-piperidin-1-ylethanone?
azepane;1-[2-(2-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-2-piperidin-1-ylethanone has a molecular weight of 427.66 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepane;1-[2-(2-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 143281321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).