2-fluoro-N-[2-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

C20H21FN6O2S2 — CID 2304291

IUPAC2-fluoro-N-[2-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nc(C)cs1
InChIInChI=1S/C20H21FN6O2S2/c1-3-10-27-16(8-9-22-18(29)14-6-4-5-7-15(14)21)25-26-20(27)31-12-17(28)24-19-23-13(2)11-30-19/h3-7,11H,1,8-10,12H2,2H3,(H,22,29)(H,23,24,28)
InChIKeyRQNRZAKKFBEBLQ-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.07
Rot. Bonds10

About 2-fluoro-N-[2-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

2-fluoro-N-[2-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 2304291) has the molecular formula C20H21FN6O2S2 and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-fluoro-N-[2-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID2304291
Molecular FormulaC20H21FN6O2S2
Molecular Weight460.56 g/mol
Exact Mass460.12
IUPAC Name2-fluoro-N-[2-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nc(C)cs1
InChIInChI=1S/C20H21FN6O2S2/c1-3-10-27-16(8-9-22-18(29)14-6-4-5-7-15(14)21)25-26-20(27)31-12-17(28)24-19-23-13(2)11-30-19/h3-7,11H,1,8-10,12H2,2H3,(H,22,29)(H,23,24,28)
InChIKeyRQNRZAKKFBEBLQ-UHFFFAOYSA-N
XLogP3.07
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(2-acetamidothiazol-4-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide
CID 16729267
N-[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]thiazol-2-yl]benzamide
CID 16729268
3-(4-((4-benzamido-5-(2-methoxy-2-oxoethylthio)-4H-1,2,4-triazol-3-yl)methyl)thiazol-2-ylamino)propanoic acid
CID 16729273
2-(4-benzamido-5-((2-(2-chloroacetamido)thiazol-4-yl)methyl)-4H-1,2,4-triazol-3-ylthio)acetohydrazide
CID 16729274
2-(5-((2-acetamidothiazol-4-yl)methyl)-4-benzamido-4H-1,2,4-triazol-3-ylthio)acetohydrazide
CID 16729275
2-(4-benzamido-5-((2-benzamidothiazol-4-yl)methyl)-4H-1,2,4-triazol-3-ylthio)acetohydrazide
CID 16729276
3-[4-(4-benzoylamino-5-hydrazinocarbonylmethylsulfanyl-4H-[1,2,4]triazol-3-ylmethyl)-thiazol-2-ylamino]-propionic acid
CID 16729277
N-[3-[(2-acetamidothiazol-4-yl)methyl]-5-[2-(2-acetylhydrazino)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide
CID 16729279
N-[3-[(2-acetamidothiazol-4-yl)methyl]-5-[2-(2-benzoylhydrazino)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide
CID 16729283
N-[3-[(2-acetamidothiazol-4-yl)methyl]-5-[2-[2-(2-chloroacetyl)hydrazino]-2-oxo-ethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide
CID 16729287
N-[4-[[4-benzamido-5-[2-[(2E)-2-benzylidenehydrazino]-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiazol-2-yl]benzamide
CID 16729292
2-fluoro-N-{2-[4-methyl-5-({2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}benzamide
CID 3164643

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[2-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 2304291) is 2-fluoro-N-[2-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nc(C)cs1.
What is the InChIKey of 2-fluoro-N-[2-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is RQNRZAKKFBEBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O2S2/c1-3-10-27-16(8-9-22-18(29)14-6-4-5-7-15(14)21)25-26-20(27)31-12-17(28)24-19-23-13(2)11-30-19/h3-7,11H,1,8-10,12H2,2H3,(H,22,29)(H,23,24,28).
What are the key properties of 2-fluoro-N-[2-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
2-fluoro-N-[2-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 460.56 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 2304291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).