5-[4-(3-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole

C15H18FN5O3S — CID 133341228

IUPAC5-[4-(3-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
SMILESCOc1cc(F)c([N+](=O)[O-])c(N2CCCN(c3nc(C)ns3)CC2)c1
InChIInChI=1S/C15H18FN5O3S/c1-10-17-15(25-18-10)20-5-3-4-19(6-7-20)13-9-11(24-2)8-12(16)14(13)21(22)23/h8-9H,3-7H2,1-2H3
InChIKeyWMDCFHAVLVZROB-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.62
Rot. Bonds4

About 5-[4-(3-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole

5-[4-(3-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole (PubChem CID 133341228) has the molecular formula C15H18FN5O3S and a molecular weight of 367.41 g/mol. Its IUPAC name is 5-[4-(3-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-(3-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
PubChem CID133341228
Molecular FormulaC15H18FN5O3S
Molecular Weight367.41 g/mol
Exact Mass367.11
IUPAC Name5-[4-(3-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
SMILESCOc1cc(F)c([N+](=O)[O-])c(N2CCCN(c3nc(C)ns3)CC2)c1
InChIInChI=1S/C15H18FN5O3S/c1-10-17-15(25-18-10)20-5-3-4-19(6-7-20)13-9-11(24-2)8-12(16)14(13)21(22)23/h8-9H,3-7H2,1-2H3
InChIKeyWMDCFHAVLVZROB-UHFFFAOYSA-N
XLogP2.62
TPSA84.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

5-[4-(5-bromo-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
CID 133368332
2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole
CID 133272239
N-(3,5-dimethoxyphenyl)-1-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 133337409
1-(3-fluoro-5-methoxy-2-nitrophenyl)-4-(triazol-1-yl)piperidine
CID 133455633
2-[1-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]-N-methylacetamide
CID 133341450
1-(3-fluoro-5-methoxy-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133341208
5-[4-(8-methoxy-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
CID 133368334
5-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
CID 99817449
1-(3-fluoro-5-methoxy-2-nitrophenyl)-1,2,4-triazole-3-carbonitrile
CID 133426465
1-(2,6-dimethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 133336149
1-fluoro-3,5-dimethoxy-2-nitrobenzene
CID 71490874
2-methyl-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
CID 133332964

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole?
The IUPAC name of 5-[4-(3-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole (CID 133341228) is 5-[4-(3-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-(3-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-(3-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole is COc1cc(F)c([N+](=O)[O-])c(N2CCCN(c3nc(C)ns3)CC2)c1.
What is the InChIKey of 5-[4-(3-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole?
The InChIKey is WMDCFHAVLVZROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN5O3S/c1-10-17-15(25-18-10)20-5-3-4-19(6-7-20)13-9-11(24-2)8-12(16)14(13)21(22)23/h8-9H,3-7H2,1-2H3.
What are the key properties of 5-[4-(3-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole?
5-[4-(3-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole has a molecular weight of 367.41 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 133341228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).