N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide

C18H15N5O7S — CID 4175338

IUPACN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide
SMILESCOc1ccc(Cc2nnc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)s2)cc1OC
InChIInChI=1S/C18H15N5O7S/c1-29-14-4-3-10(5-15(14)30-2)6-16-20-21-18(31-16)19-17(24)11-7-12(22(25)26)9-13(8-11)23(27)28/h3-5,7-9H,6H2,1-2H3,(H,19,21,24)
InChIKeyQECJEJZGQTXZQI-UHFFFAOYSA-N
MW445.41 g/mol
LogP3.21
Rot. Bonds8

About N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide

N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide (PubChem CID 4175338) has the molecular formula C18H15N5O7S and a molecular weight of 445.41 g/mol. Its IUPAC name is N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide
PubChem CID4175338
Molecular FormulaC18H15N5O7S
Molecular Weight445.41 g/mol
Exact Mass445.07
IUPAC NameN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide
SMILESCOc1ccc(Cc2nnc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)s2)cc1OC
InChIInChI=1S/C18H15N5O7S/c1-29-14-4-3-10(5-15(14)30-2)6-16-20-21-18(31-16)19-17(24)11-7-12(22(25)26)9-13(8-11)23(27)28/h3-5,7-9H,6H2,1-2H3,(H,19,21,24)
InChIKeyQECJEJZGQTXZQI-UHFFFAOYSA-N
XLogP3.21
TPSA159.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 1086871
2-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 4216398
2-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1095334
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
CID 1086962
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide
CID 155503297
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-nitrobenzamide
CID 708650
3,5-dimethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1077808
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethoxypyridine-3-carboxamide
CID 162638617
methyl 3-[[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-nitrobenzoate
CID 2180796
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpentanamide
CID 4026988
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 18203888
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5-dimethoxybenzamide
CID 1303655

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide?
The IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide (CID 4175338) is N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide is COc1ccc(Cc2nnc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)s2)cc1OC.
What is the InChIKey of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide?
The InChIKey is QECJEJZGQTXZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O7S/c1-29-14-4-3-10(5-15(14)30-2)6-16-20-21-18(31-16)19-17(24)11-7-12(22(25)26)9-13(8-11)23(27)28/h3-5,7-9H,6H2,1-2H3,(H,19,21,24).
What are the key properties of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide?
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide has a molecular weight of 445.41 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide is sourced from PubChem (CID 4175338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).