5-methoxy-N-[3-(methylamino)propyl]-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride

C16H22Cl2N4O5S — CID 119432907

IUPAC5-methoxy-N-[3-(methylamino)propyl]-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride
SMILESCNCCCNC(=O)c1cc(OC)c(OCc2cscn2)cc1[N+](=O)[O-].Cl.Cl
InChIInChI=1S/C16H20N4O5S.2ClH/c1-17-4-3-5-18-16(21)12-6-14(24-2)15(7-13(12)20(22)23)25-8-11-9-26-10-19-11;;/h6-7,9-10,17H,3-5,8H2,1-2H3,(H,18,21);2*1H
InChIKeyRKYCBCOMNBNWLQ-UHFFFAOYSA-N
MW453.35 g/mol
LogP2.82
Rot. Bonds10

About 5-methoxy-N-[3-(methylamino)propyl]-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride

5-methoxy-N-[3-(methylamino)propyl]-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride (PubChem CID 119432907) has the molecular formula C16H22Cl2N4O5S and a molecular weight of 453.35 g/mol. Its IUPAC name is 5-methoxy-N-[3-(methylamino)propyl]-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride.

Molecular Properties

Compound Name5-methoxy-N-[3-(methylamino)propyl]-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride
PubChem CID119432907
Molecular FormulaC16H22Cl2N4O5S
Molecular Weight453.35 g/mol
Exact Mass452.07
IUPAC Name5-methoxy-N-[3-(methylamino)propyl]-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride
SMILESCNCCCNC(=O)c1cc(OC)c(OCc2cscn2)cc1[N+](=O)[O-].Cl.Cl
InChIInChI=1S/C16H20N4O5S.2ClH/c1-17-4-3-5-18-16(21)12-6-14(24-2)15(7-13(12)20(22)23)25-8-11-9-26-10-19-11;;/h6-7,9-10,17H,3-5,8H2,1-2H3,(H,18,21);2*1H
InChIKeyRKYCBCOMNBNWLQ-UHFFFAOYSA-N
XLogP2.82
TPSA115.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-methoxy-N-[3-(methylamino)propyl]-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride 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

4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide
CID 43808791
5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzoic acid
CID 43311669
N-(2-amino-1-cyclopropylethyl)-5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride
CID 119616375
5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160
[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-piperidin-1-ylmethanone
CID 51125348
N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
N-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 119405488
1,4-diazepan-1-yl-[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119417426
3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 39636641
[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 56551198
4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide
CID 119506030
N-(3-aminobutyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide;hydrochloride
CID 119496680

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[3-(methylamino)propyl]-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride?
The IUPAC name of 5-methoxy-N-[3-(methylamino)propyl]-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride (CID 119432907) is 5-methoxy-N-[3-(methylamino)propyl]-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride.
What is the SMILES notation for 5-methoxy-N-[3-(methylamino)propyl]-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride?
The canonical SMILES for 5-methoxy-N-[3-(methylamino)propyl]-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride is CNCCCNC(=O)c1cc(OC)c(OCc2cscn2)cc1[N+](=O)[O-].Cl.Cl.
What is the InChIKey of 5-methoxy-N-[3-(methylamino)propyl]-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride?
The InChIKey is RKYCBCOMNBNWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5S.2ClH/c1-17-4-3-5-18-16(21)12-6-14(24-2)15(7-13(12)20(22)23)25-8-11-9-26-10-19-11;;/h6-7,9-10,17H,3-5,8H2,1-2H3,(H,18,21);2*1H.
What are the key properties of 5-methoxy-N-[3-(methylamino)propyl]-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride?
5-methoxy-N-[3-(methylamino)propyl]-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride has a molecular weight of 453.35 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-[3-(methylamino)propyl]-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride is sourced from PubChem (CID 119432907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).