methyl 5-oxo-5-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pentanoate

C14H19F3N4O3S — CID 91651214

IUPACmethyl 5-oxo-5-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pentanoate
SMILESCOC(=O)CCCC(=O)N1CCCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C14H19F3N4O3S/c1-24-11(23)5-2-4-10(22)20-6-3-7-21(9-8-20)13-19-18-12(25-13)14(15,16)17/h2-9H2,1H3
InChIKeyKNCFMOBXBIPWQD-UHFFFAOYSA-N
MW380.39 g/mol
LogP1.94
Rot. Bonds5

About methyl 5-oxo-5-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pentanoate

methyl 5-oxo-5-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pentanoate (PubChem CID 91651214) has the molecular formula C14H19F3N4O3S and a molecular weight of 380.39 g/mol. Its IUPAC name is methyl 5-oxo-5-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-oxo-5-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pentanoate
PubChem CID91651214
Molecular FormulaC14H19F3N4O3S
Molecular Weight380.39 g/mol
Exact Mass380.11
IUPAC Namemethyl 5-oxo-5-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pentanoate
SMILESCOC(=O)CCCC(=O)N1CCCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C14H19F3N4O3S/c1-24-11(23)5-2-4-10(22)20-6-3-7-21(9-8-20)13-19-18-12(25-13)14(15,16)17/h2-9H2,1H3
InChIKeyKNCFMOBXBIPWQD-UHFFFAOYSA-N
XLogP1.94
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-oxo-5-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pentanoate with MolForge

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Related Compounds

1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone
CID 126758394
4-(1,2,4-triazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butan-1-one
CID 131918936
3-(2-ethylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one
CID 131895874
4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butanoic acid
CID 58576548
methyl 5-oxo-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentanoate
CID 126796489
3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one
CID 108729598
2-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]butan-2-ol
CID 119044196
2-morpholin-3-yl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone;hydrochloride
CID 154893602
(5-methoxy-2-methyl-4-pyridinyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
CID 146042393
1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one
CID 118281366
2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 133492053
1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one
CID 88872855

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-5-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pentanoate?
The IUPAC name of methyl 5-oxo-5-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pentanoate (CID 91651214) is methyl 5-oxo-5-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pentanoate.
What is the SMILES notation for methyl 5-oxo-5-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pentanoate?
The canonical SMILES for methyl 5-oxo-5-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pentanoate is COC(=O)CCCC(=O)N1CCCN(c2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of methyl 5-oxo-5-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pentanoate?
The InChIKey is KNCFMOBXBIPWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O3S/c1-24-11(23)5-2-4-10(22)20-6-3-7-21(9-8-20)13-19-18-12(25-13)14(15,16)17/h2-9H2,1H3.
What are the key properties of methyl 5-oxo-5-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pentanoate?
methyl 5-oxo-5-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pentanoate has a molecular weight of 380.39 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-5-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pentanoate is sourced from PubChem (CID 91651214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).