1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-5-one

C15H16N4O3S — CID 75439268

IUPAC1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2csc(-c3cccc([N+](=O)[O-])c3)n2)CCN1
InChIInChI=1S/C15H16N4O3S/c20-14-4-6-18(7-5-16-14)9-12-10-23-15(17-12)11-2-1-3-13(8-11)19(21)22/h1-3,8,10H,4-7,9H2,(H,16,20)
InChIKeyFTWJRVVDCZGNPD-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.04
Rot. Bonds4

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

1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-5-one (PubChem CID 75439268) has the molecular formula C15H16N4O3S and a molecular weight of 332.38 g/mol. Its IUPAC name is 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-5-one
PubChem CID75439268
Molecular FormulaC15H16N4O3S
Molecular Weight332.38 g/mol
Exact Mass332.09
IUPAC Name1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2csc(-c3cccc([N+](=O)[O-])c3)n2)CCN1
InChIInChI=1S/C15H16N4O3S/c20-14-4-6-18(7-5-16-14)9-12-10-23-15(17-12)11-2-1-3-13(8-11)19(21)22/h1-3,8,10H,4-7,9H2,(H,16,20)
InChIKeyFTWJRVVDCZGNPD-UHFFFAOYSA-N
XLogP2.04
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
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

3,3-dimethyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-amine
CID 120782034
[3-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120781008
2-(3-nitrophenyl)-4-propyl-1,3-thiazole
CID 113239665
1-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-5-one
CID 63004144
1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-one
CID 8934402
4-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]piperazin-2-one
CID 43320465
4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 6456473
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
(2R,3R)-2-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 122124843
4-[[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methyl]morpholine
CID 17139383
methyl 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylate
CID 84592566
4-[[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-2-(3-nitrophenyl)-1,3-thiazole
CID 86806756

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-5-one (CID 75439268) is 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-5-one is O=C1CCN(Cc2csc(-c3cccc([N+](=O)[O-])c3)n2)CCN1.
What is the InChIKey of 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-5-one?
The InChIKey is FTWJRVVDCZGNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S/c20-14-4-6-18(7-5-16-14)9-12-10-23-15(17-12)11-2-1-3-13(8-11)19(21)22/h1-3,8,10H,4-7,9H2,(H,16,20).
What are the key properties of 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-5-one?
1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-5-one has a molecular weight of 332.38 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 75439268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).