(4-methyl-1,4-diazepan-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone

C17H20N4O3S2 — CID 78769441

IUPAC(4-methyl-1,4-diazepan-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone
SMILESCc1csc(Sc2ccc(C(=O)N3CCCN(C)CC3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C17H20N4O3S2/c1-12-11-25-17(18-12)26-15-5-4-13(10-14(15)21(23)24)16(22)20-7-3-6-19(2)8-9-20/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyMZDBHSOBHNJPJB-UHFFFAOYSA-N
MW392.51 g/mol
LogP3.29
Rot. Bonds4

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

(4-methyl-1,4-diazepan-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone (PubChem CID 78769441) has the molecular formula C17H20N4O3S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is (4-methyl-1,4-diazepan-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone.

Molecular Properties

Compound Name(4-methyl-1,4-diazepan-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone
PubChem CID78769441
Molecular FormulaC17H20N4O3S2
Molecular Weight392.51 g/mol
Exact Mass392.10
IUPAC Name(4-methyl-1,4-diazepan-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone
SMILESCc1csc(Sc2ccc(C(=O)N3CCCN(C)CC3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C17H20N4O3S2/c1-12-11-25-17(18-12)26-15-5-4-13(10-14(15)21(23)24)16(22)20-7-3-6-19(2)8-9-20/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyMZDBHSOBHNJPJB-UHFFFAOYSA-N
XLogP3.29
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.29
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

(4-aminopiperidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone
CID 119374541
(4-aminopiperidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone;hydrochloride
CID 119374540
4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide
CID 55693300
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone
CID 27782438
(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 59139090
N-cyclohexyl-N-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 27670596
N-(2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 27538967
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 46795536
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 112759575
azocan-1-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 51145615
N-(2-amino-2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 119627793
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 112791136

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,4-diazepan-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone?
The IUPAC name of (4-methyl-1,4-diazepan-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone (CID 78769441) is (4-methyl-1,4-diazepan-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone.
What is the SMILES notation for (4-methyl-1,4-diazepan-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone?
The canonical SMILES for (4-methyl-1,4-diazepan-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone is Cc1csc(Sc2ccc(C(=O)N3CCCN(C)CC3)cc2[N+](=O)[O-])n1.
What is the InChIKey of (4-methyl-1,4-diazepan-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone?
The InChIKey is MZDBHSOBHNJPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S2/c1-12-11-25-17(18-12)26-15-5-4-13(10-14(15)21(23)24)16(22)20-7-3-6-19(2)8-9-20/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of (4-methyl-1,4-diazepan-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone?
(4-methyl-1,4-diazepan-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone has a molecular weight of 392.51 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,4-diazepan-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone is sourced from PubChem (CID 78769441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).