2-(methylamino)-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide

C16H18N4O3S — CID 16962208

IUPAC2-(methylamino)-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc2c(s1)CCCCC2
InChIInChI=1S/C16H18N4O3S/c1-17-12-8-7-10(20(22)23)9-11(12)15(21)19-16-18-13-5-3-2-4-6-14(13)24-16/h7-9,17H,2-6H2,1H3,(H,18,19,21)
InChIKeyJAGZQFXHCREYCV-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.61
Rot. Bonds4

About 2-(methylamino)-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide

2-(methylamino)-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide (PubChem CID 16962208) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-(methylamino)-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-(methylamino)-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
PubChem CID16962208
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name2-(methylamino)-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc2c(s1)CCCCC2
InChIInChI=1S/C16H18N4O3S/c1-17-12-8-7-10(20(22)23)9-11(12)15(21)19-16-18-13-5-3-2-4-6-14(13)24-16/h7-9,17H,2-6H2,1H3,(H,18,19,21)
InChIKeyJAGZQFXHCREYCV-UHFFFAOYSA-N
XLogP3.61
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.61
H-Bond Donors ≤ 52
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'}

Analyze 2-(methylamino)-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 25476125
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-nitrobenzamide
CID 60571613
2-(methylamino)-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-5-nitrobenzamide
CID 37201234
2-(methylamino)-5-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 29369991
5-(4-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 16547963
5-amino-2-methyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 120619567
2-chloro-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide
CID 115931127
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
5-amino-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methylbenzamide;hydrochloride
CID 120624908
4,6-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrimidine-2-carboxamide
CID 146080268
2-(methylamino)-N-(1-methylcyclohexyl)-5-nitrobenzamide
CID 62173702
2-methyl-5-nitro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 60596518

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide?
The IUPAC name of 2-(methylamino)-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide (CID 16962208) is 2-(methylamino)-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide.
What is the SMILES notation for 2-(methylamino)-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide?
The canonical SMILES for 2-(methylamino)-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide is CNc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc2c(s1)CCCCC2.
What is the InChIKey of 2-(methylamino)-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide?
The InChIKey is JAGZQFXHCREYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-17-12-8-7-10(20(22)23)9-11(12)15(21)19-16-18-13-5-3-2-4-6-14(13)24-16/h7-9,17H,2-6H2,1H3,(H,18,19,21).
What are the key properties of 2-(methylamino)-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide?
2-(methylamino)-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide has a molecular weight of 346.41 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide is sourced from PubChem (CID 16962208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).