5-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

C19H17ClFN5O3S — CID 34212874

IUPAC5-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCN(Cc1nnc(C(=O)NCc2ccc(F)cc2)s1)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H17ClFN5O3S/c1-25(10-13-8-15(26(28)29)6-7-16(13)20)11-17-23-24-19(30-17)18(27)22-9-12-2-4-14(21)5-3-12/h2-8H,9-11H2,1H3,(H,22,27)
InChIKeyDENJMVZJQCNYTM-UHFFFAOYSA-N
MW449.90 g/mol
LogP3.80
Rot. Bonds8

About 5-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

5-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 34212874) has the molecular formula C19H17ClFN5O3S and a molecular weight of 449.90 g/mol. Its IUPAC name is 5-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID34212874
Molecular FormulaC19H17ClFN5O3S
Molecular Weight449.90 g/mol
Exact Mass449.07
IUPAC Name5-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCN(Cc1nnc(C(=O)NCc2ccc(F)cc2)s1)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H17ClFN5O3S/c1-25(10-13-8-15(26(28)29)6-7-16(13)20)11-17-23-24-19(30-17)18(27)22-9-12-2-4-14(21)5-3-12/h2-8H,9-11H2,1H3,(H,22,27)
InChIKeyDENJMVZJQCNYTM-UHFFFAOYSA-N
XLogP3.80
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 53.80
H-Bond Donors ≤ 51
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

N-[(4-fluorophenyl)methyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 110899163
5-[[[2-(diethylamino)-2-oxoethyl]-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 86927881
5-[[cyclopropyl(methyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30891887
N-[(4-fluorophenyl)methyl]-5-[(5-nitro-2-oxo-1-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33275313
5-chloro-N-[(4-nitrophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 80624993
5-[[benzyl(methyl)amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34944645
5-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 55840392
5-[(dibenzylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 52713887
5-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 37227091
2-[[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 16961179
1-(5-bromothiophen-3-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylmethanamine
CID 47281195
N-[(2-chloro-5-nitrophenyl)methyl]-2,2-difluoro-N-methylethanamine
CID 115624782

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 34212874) is 5-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is CN(Cc1nnc(C(=O)NCc2ccc(F)cc2)s1)Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 5-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is DENJMVZJQCNYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN5O3S/c1-25(10-13-8-15(26(28)29)6-7-16(13)20)11-17-23-24-19(30-17)18(27)22-9-12-2-4-14(21)5-3-12/h2-8H,9-11H2,1H3,(H,22,27).
What are the key properties of 5-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 449.90 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 34212874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).