N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide

C23H21FN6O2S2 — CID 5156467

IUPACN-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2ccc(F)cc2)cc1C
InChIInChI=1S/C23H21FN6O2S2/c1-14-3-4-16(11-15(14)2)21(32)26-12-19-28-29-23(30(19)18-7-5-17(24)6-8-18)34-13-20(31)27-22-25-9-10-33-22/h3-11H,12-13H2,1-2H3,(H,26,32)(H,25,27,31)
InChIKeyUOBASFQAVULRJQ-UHFFFAOYSA-N
MW496.59 g/mol
LogP4.14
Rot. Bonds8

About N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide

N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide (PubChem CID 5156467) has the molecular formula C23H21FN6O2S2 and a molecular weight of 496.59 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
PubChem CID5156467
Molecular FormulaC23H21FN6O2S2
Molecular Weight496.59 g/mol
Exact Mass496.12
IUPAC NameN-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2ccc(F)cc2)cc1C
InChIInChI=1S/C23H21FN6O2S2/c1-14-3-4-16(11-15(14)2)21(32)26-12-19-28-29-23(30(19)18-7-5-17(24)6-8-18)34-13-20(31)27-22-25-9-10-33-22/h3-11H,12-13H2,1-2H3,(H,26,32)(H,25,27,31)
InChIKeyUOBASFQAVULRJQ-UHFFFAOYSA-N
XLogP4.14
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide with MolForge

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Related Compounds

N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
CID 40999019
N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 4163581
N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide
CID 4152186
N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 4097903
N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 4173163
N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide
CID 4155830
4-tert-butyl-N-[[4-(4-ethoxyphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 3518548
N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 3311899
4-fluoro-N-[[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 4235054
N-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
CID 44911183
N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
CID 4183601
N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
CID 44911158

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide (CID 5156467) is N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2ccc(F)cc2)cc1C.
What is the InChIKey of N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide?
The InChIKey is UOBASFQAVULRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2S2/c1-14-3-4-16(11-15(14)2)21(32)26-12-19-28-29-23(30(19)18-7-5-17(24)6-8-18)34-13-20(31)27-22-25-9-10-33-22/h3-11H,12-13H2,1-2H3,(H,26,32)(H,25,27,31).
What are the key properties of N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide?
N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide has a molecular weight of 496.59 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 5156467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).