[4-[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone

C15H19ClF3N3O2S — CID 25267804

IUPAC[4-[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCCN(c2nc(C(F)(F)F)c(Cl)s2)CC1
InChIInChI=1S/C15H19ClF3N3O2S/c16-12-11(15(17,18)19)20-14(25-12)22-5-1-4-21(6-7-22)13(23)10-2-8-24-9-3-10/h10H,1-9H2
InChIKeyCEDWYGMNJZUOEL-UHFFFAOYSA-N
MW397.85 g/mol
LogP3.28
Rot. Bonds2

About [4-[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone

[4-[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone (PubChem CID 25267804) has the molecular formula C15H19ClF3N3O2S and a molecular weight of 397.85 g/mol. Its IUPAC name is [4-[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[4-[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
PubChem CID25267804
Molecular FormulaC15H19ClF3N3O2S
Molecular Weight397.85 g/mol
Exact Mass397.08
IUPAC Name[4-[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCCN(c2nc(C(F)(F)F)c(Cl)s2)CC1
InChIInChI=1S/C15H19ClF3N3O2S/c16-12-11(15(17,18)19)20-14(25-12)22-5-1-4-21(6-7-22)13(23)10-2-8-24-9-3-10/h10H,1-9H2
InChIKeyCEDWYGMNJZUOEL-UHFFFAOYSA-N
XLogP3.28
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.85
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 25268514
[4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 138386426
[4-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 25268867
oxan-4-yl-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122334392
4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylic acid
CID 67493390
cyclopropyl-[4-(5-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 165434688
oxan-4-yl-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122343062
[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 133498907
cyclopropyl-[4-([1,3]thiazolo[4,5-c]pyridin-2-yl)-1,4-diazepan-1-yl]methanone
CID 165435144
N,N-dimethyl-6-[4-(oxane-4-carbonyl)-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 138385690
cycloheptyl-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 71926251
oxan-4-yl-(4-phenylpiperazin-1-yl)methanone
CID 78802039

Frequently Asked Questions

What is the IUPAC name of [4-[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [4-[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone (CID 25267804) is [4-[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [4-[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [4-[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1CCCN(c2nc(C(F)(F)F)c(Cl)s2)CC1.
What is the InChIKey of [4-[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
The InChIKey is CEDWYGMNJZUOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClF3N3O2S/c16-12-11(15(17,18)19)20-14(25-12)22-5-1-4-21(6-7-22)13(23)10-2-8-24-9-3-10/h10H,1-9H2.
What are the key properties of [4-[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
[4-[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone has a molecular weight of 397.85 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 25267804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).