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

C14H16BrN5O2S — CID 133368332

IUPAC5-[4-(5-bromo-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(N2CCCN(c3cc(Br)ccc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C14H16BrN5O2S/c1-10-16-14(23-17-10)19-6-2-5-18(7-8-19)13-9-11(15)3-4-12(13)20(21)22/h3-4,9H,2,5-8H2,1H3
InChIKeyRHUDIKLKUINSSB-UHFFFAOYSA-N
MW398.29 g/mol
LogP3.23
Rot. Bonds3

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

5-[4-(5-bromo-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole (PubChem CID 133368332) has the molecular formula C14H16BrN5O2S and a molecular weight of 398.29 g/mol. Its IUPAC name is 5-[4-(5-bromo-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-(5-bromo-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
PubChem CID133368332
Molecular FormulaC14H16BrN5O2S
Molecular Weight398.29 g/mol
Exact Mass397.02
IUPAC Name5-[4-(5-bromo-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(N2CCCN(c3cc(Br)ccc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C14H16BrN5O2S/c1-10-16-14(23-17-10)19-6-2-5-18(7-8-19)13-9-11(15)3-4-12(13)20(21)22/h3-4,9H,2,5-8H2,1H3
InChIKeyRHUDIKLKUINSSB-UHFFFAOYSA-N
XLogP3.23
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(3-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
CID 133341228
4-(5-bromo-2-nitrophenyl)morpholine
CID 71651965
4-bromo-1-(5-bromo-2-nitrophenyl)-3,5-dimethylpyrazole
CID 65343683
1-(5-bromo-2-nitrophenyl)-4-but-3-ynylpiperazine
CID 133453624
1-(5-bromo-2-nitrophenyl)-3-methylpiperidin-4-amine
CID 79867412
1-[1-(5-bromo-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 65343117
5-[4-(8-methoxy-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
CID 133368334
tert-butyl N-[2-[1-(5-bromo-2-nitrophenyl)piperidin-3-yl]ethyl]carbamate
CID 68853923
(4-bromophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2887650
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
1-(5-bromo-4-methyl-2-nitrophenyl)pyrrolidine
CID 139034981
[5-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133334775

Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-bromo-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole?
The IUPAC name of 5-[4-(5-bromo-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole (CID 133368332) is 5-[4-(5-bromo-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-(5-bromo-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-(5-bromo-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole is Cc1nsc(N2CCCN(c3cc(Br)ccc3[N+](=O)[O-])CC2)n1.
What is the InChIKey of 5-[4-(5-bromo-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole?
The InChIKey is RHUDIKLKUINSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5O2S/c1-10-16-14(23-17-10)19-6-2-5-18(7-8-19)13-9-11(15)3-4-12(13)20(21)22/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 5-[4-(5-bromo-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole?
5-[4-(5-bromo-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole has a molecular weight of 398.29 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-bromo-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 133368332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).