N-[4-[2-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide

C17H17FN6O2S2 — CID 56576272

IUPACN-[4-[2-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
SMILESCCn1c(CNC(=O)Cc2csc(NC(=O)c3ccccc3F)n2)n[nH]c1=S
InChIInChI=1S/C17H17FN6O2S2/c1-2-24-13(22-23-17(24)27)8-19-14(25)7-10-9-28-16(20-10)21-15(26)11-5-3-4-6-12(11)18/h3-6,9H,2,7-8H2,1H3,(H,19,25)(H,23,27)(H,20,21,26)
InChIKeyVZFCDNQSPBPDLZ-UHFFFAOYSA-N
MW420.50 g/mol
LogP2.67
Rot. Bonds7

About N-[4-[2-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide

N-[4-[2-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide (PubChem CID 56576272) has the molecular formula C17H17FN6O2S2 and a molecular weight of 420.50 g/mol. Its IUPAC name is N-[4-[2-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[2-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
PubChem CID56576272
Molecular FormulaC17H17FN6O2S2
Molecular Weight420.50 g/mol
Exact Mass420.08
IUPAC NameN-[4-[2-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
SMILESCCn1c(CNC(=O)Cc2csc(NC(=O)c3ccccc3F)n2)n[nH]c1=S
InChIInChI=1S/C17H17FN6O2S2/c1-2-24-13(22-23-17(24)27)8-19-14(25)7-10-9-28-16(20-10)21-15(26)11-5-3-4-6-12(11)18/h3-6,9H,2,7-8H2,1H3,(H,19,25)(H,23,27)(H,20,21,26)
InChIKeyVZFCDNQSPBPDLZ-UHFFFAOYSA-N
XLogP2.67
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 56576567
N-[4-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 56578316
2-fluoro-N-[4-[2-oxo-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]-1,3-thiazol-2-yl]benzamide
CID 56557619
2-fluoro-N-[4-[2-[(5-methyl-1,2-oxazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 47730257
3-fluoro-N-[2-[[2-[2-[(2-fluorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-4-methylbenzamide
CID 55706715
N-[4-[2-(4-bromoanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 55704203
N-[4-[2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 55706981
2-fluoro-N-[4-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]-propylamino]ethyl]-1,3-thiazol-2-yl]benzamide
CID 55894255
2-fluoro-N-[4-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 55719953
2-fluoro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 1092797
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide
CID 1092803
N-[4-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 55704551

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[4-[2-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide (CID 56576272) is N-[4-[2-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[2-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[2-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide is CCn1c(CNC(=O)Cc2csc(NC(=O)c3ccccc3F)n2)n[nH]c1=S.
What is the InChIKey of N-[4-[2-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide?
The InChIKey is VZFCDNQSPBPDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O2S2/c1-2-24-13(22-23-17(24)27)8-19-14(25)7-10-9-28-16(20-10)21-15(26)11-5-3-4-6-12(11)18/h3-6,9H,2,7-8H2,1H3,(H,19,25)(H,23,27)(H,20,21,26).
What are the key properties of N-[4-[2-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide?
N-[4-[2-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide has a molecular weight of 420.50 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 56576272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).