3-ethyl-5-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole

C16H18F3N5O2S — CID 133334832

IUPAC3-ethyl-5-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCCN(c3ccc([N+](=O)[O-])cc3C(F)(F)F)CC2)n1
InChIInChI=1S/C16H18F3N5O2S/c1-2-14-20-15(27-21-14)23-7-3-6-22(8-9-23)13-5-4-11(24(25)26)10-12(13)16(17,18)19/h4-5,10H,2-3,6-9H2,1H3
InChIKeyCYFPEWQDBDIVHX-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.74
Rot. Bonds4

About 3-ethyl-5-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole

3-ethyl-5-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole (PubChem CID 133334832) has the molecular formula C16H18F3N5O2S and a molecular weight of 401.41 g/mol. Its IUPAC name is 3-ethyl-5-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-ethyl-5-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole
PubChem CID133334832
Molecular FormulaC16H18F3N5O2S
Molecular Weight401.41 g/mol
Exact Mass401.11
IUPAC Name3-ethyl-5-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCCN(c3ccc([N+](=O)[O-])cc3C(F)(F)F)CC2)n1
InChIInChI=1S/C16H18F3N5O2S/c1-2-14-20-15(27-21-14)23-7-3-6-22(8-9-23)13-5-4-11(24(25)26)10-12(13)16(17,18)19/h4-5,10H,2-3,6-9H2,1H3
InChIKeyCYFPEWQDBDIVHX-UHFFFAOYSA-N
XLogP3.74
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-ethyl-5-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyano-4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzenesulfonamide
CID 133334910
1-(azepan-1-yl)-2-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 55987366
ethane;1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-amine
CID 145278846
4-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]phenol
CID 52731616
2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133334788
[5-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133334775
(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 51984220
N-[[(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide
CID 95187085
5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole
CID 133334786
1-(2-methylpropyl)-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-2-one
CID 133498622
tert-butyl 4-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177301053
2-[4-nitro-2-(trifluoromethyl)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 133305746

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-ethyl-5-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole (CID 133334832) is 3-ethyl-5-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-ethyl-5-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-ethyl-5-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole is CCc1nsc(N2CCCN(c3ccc([N+](=O)[O-])cc3C(F)(F)F)CC2)n1.
What is the InChIKey of 3-ethyl-5-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The InChIKey is CYFPEWQDBDIVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O2S/c1-2-14-20-15(27-21-14)23-7-3-6-22(8-9-23)13-5-4-11(24(25)26)10-12(13)16(17,18)19/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of 3-ethyl-5-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
3-ethyl-5-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole has a molecular weight of 401.41 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 133334832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).