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

C18H17FN6O2S2 — CID 56576567

IUPACN-[4-[2-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
SMILESO=C(Cc1csc(NC(=O)c2ccccc2F)n1)NCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C18H17FN6O2S2/c19-13-4-2-1-3-12(13)16(27)22-17-21-10(9-29-17)7-15(26)20-8-14-23-24-18(28)25(14)11-5-6-11/h1-4,9,11H,5-8H2,(H,20,26)(H,24,28)(H,21,22,27)
InChIKeyYTDZJZIOQANTMT-UHFFFAOYSA-N
MW432.51 g/mol
LogP2.98
Rot. Bonds7

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

N-[4-[2-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide (PubChem CID 56576567) has the molecular formula C18H17FN6O2S2 and a molecular weight of 432.51 g/mol. Its IUPAC name is N-[4-[2-[(4-cyclopropyl-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-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
PubChem CID56576567
Molecular FormulaC18H17FN6O2S2
Molecular Weight432.51 g/mol
Exact Mass432.08
IUPAC NameN-[4-[2-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
SMILESO=C(Cc1csc(NC(=O)c2ccccc2F)n1)NCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C18H17FN6O2S2/c19-13-4-2-1-3-12(13)16(27)22-17-21-10(9-29-17)7-15(26)20-8-14-23-24-18(28)25(14)11-5-6-11/h1-4,9,11H,5-8H2,(H,20,26)(H,24,28)(H,21,22,27)
InChIKeyYTDZJZIOQANTMT-UHFFFAOYSA-N
XLogP2.98
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 52.98
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-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 56576272
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-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 56578149
2-fluoro-N-[4-[2-[(5-methyl-1,2-oxazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 47730257
2-fluoro-N-[4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]benzamide
CID 56550936
N-[4-[2-(4-bromoanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 55704203
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-[2-(3-methylmorpholin-4-yl)propylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 86941067
N-[4-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 55704551
3-fluoro-N-[2-[[2-[2-[(2-fluorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-4-methylbenzamide
CID 55706715
N-[4-[2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 55706981
N-[3-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide
CID 56537603

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(4-cyclopropyl-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-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide (CID 56576567) is N-[4-[2-[(4-cyclopropyl-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-cyclopropyl-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-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide is O=C(Cc1csc(NC(=O)c2ccccc2F)n1)NCc1n[nH]c(=S)n1C1CC1.
What is the InChIKey of N-[4-[2-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide?
The InChIKey is YTDZJZIOQANTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O2S2/c19-13-4-2-1-3-12(13)16(27)22-17-21-10(9-29-17)7-15(26)20-8-14-23-24-18(28)25(14)11-5-6-11/h1-4,9,11H,5-8H2,(H,20,26)(H,24,28)(H,21,22,27).
What are the key properties of N-[4-[2-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide?
N-[4-[2-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide has a molecular weight of 432.51 g/mol, XLogP of 2.98, 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-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 56576567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).