4-[[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole

C16H16ClF3N4O2S — CID 133276236

IUPAC4-[[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1N1CCCN(Cc2cscn2)CC1
InChIInChI=1S/C16H16ClF3N4O2S/c17-13-7-14(15(24(25)26)6-12(13)16(18,19)20)23-3-1-2-22(4-5-23)8-11-9-27-10-21-11/h6-7,9-10H,1-5,8H2
InChIKeyAETKMBGHNDFFPS-UHFFFAOYSA-N
MW420.84 g/mol
LogP4.44
Rot. Bonds4

About 4-[[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole

4-[[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole (PubChem CID 133276236) has the molecular formula C16H16ClF3N4O2S and a molecular weight of 420.84 g/mol. Its IUPAC name is 4-[[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
PubChem CID133276236
Molecular FormulaC16H16ClF3N4O2S
Molecular Weight420.84 g/mol
Exact Mass420.06
IUPAC Name4-[[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1N1CCCN(Cc2cscn2)CC1
InChIInChI=1S/C16H16ClF3N4O2S/c17-13-7-14(15(24(25)26)6-12(13)16(18,19)20)23-3-1-2-22(4-5-23)8-11-9-27-10-21-11/h6-7,9-10H,1-5,8H2
InChIKeyAETKMBGHNDFFPS-UHFFFAOYSA-N
XLogP4.44
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.84
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
CID 3986576
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-3-ylmethyl)piperazine
CID 24606737
5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzonitrile
CID 133276252
4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 52864203
2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55370215
5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzenesulfonamide
CID 133276246
[2-nitro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 133276127
1-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 133285407
4-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 112814914
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(5-methylthiophen-2-yl)sulfonylpiperazine
CID 26448864
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azetidine-3-carboxylic acid
CID 122064566
1-[[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidin-2-one
CID 133326280

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole (CID 133276236) is 4-[[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole is O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1N1CCCN(Cc2cscn2)CC1.
What is the InChIKey of 4-[[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The InChIKey is AETKMBGHNDFFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4O2S/c17-13-7-14(15(24(25)26)6-12(13)16(18,19)20)23-3-1-2-22(4-5-23)8-11-9-27-10-21-11/h6-7,9-10H,1-5,8H2.
What are the key properties of 4-[[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
4-[[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole has a molecular weight of 420.84 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 133276236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).