2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide

C23H22FN5O2S2 — CID 41132777

IUPAC2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
SMILESCc1nc2ccc(NC(=O)CSc3nnc(-c4ccc(F)cc4)n3C[C@H]3CCCO3)cc2s1
InChIInChI=1S/C23H22FN5O2S2/c1-14-25-19-9-8-17(11-20(19)33-14)26-21(30)13-32-23-28-27-22(15-4-6-16(24)7-5-15)29(23)12-18-3-2-10-31-18/h4-9,11,18H,2-3,10,12-13H2,1H3,(H,26,30)/t18-/m1/s1
InChIKeyTVQNOWIEZKYZDS-GOSISDBHSA-N
MW483.59 g/mol
LogP4.91
Rot. Bonds7

About 2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide

2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide (PubChem CID 41132777) has the molecular formula C23H22FN5O2S2 and a molecular weight of 483.59 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
PubChem CID41132777
Molecular FormulaC23H22FN5O2S2
Molecular Weight483.59 g/mol
Exact Mass483.12
IUPAC Name2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
SMILESCc1nc2ccc(NC(=O)CSc3nnc(-c4ccc(F)cc4)n3C[C@H]3CCCO3)cc2s1
InChIInChI=1S/C23H22FN5O2S2/c1-14-25-19-9-8-17(11-20(19)33-14)26-21(30)13-32-23-28-27-22(15-4-6-16(24)7-5-15)29(23)12-18-3-2-10-31-18/h4-9,11,18H,2-3,10,12-13H2,1H3,(H,26,30)/t18-/m1/s1
InChIKeyTVQNOWIEZKYZDS-GOSISDBHSA-N
XLogP4.91
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41113713
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41070873
N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25435896
N-(3,5-dichlorophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41113601
N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41113640
N-(4-fluorophenyl)-2-[[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 16537732
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 4022518
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 26093901
N-(1H-benzimidazol-2-yl)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41081307
N-[5-[[2-[[5-(4-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide
CID 1172337
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 7758028
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7252266

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide?
The IUPAC name of 2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide (CID 41132777) is 2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide is Cc1nc2ccc(NC(=O)CSc3nnc(-c4ccc(F)cc4)n3C[C@H]3CCCO3)cc2s1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide?
The InChIKey is TVQNOWIEZKYZDS-GOSISDBHSA-N. The full InChI is InChI=1S/C23H22FN5O2S2/c1-14-25-19-9-8-17(11-20(19)33-14)26-21(30)13-32-23-28-27-22(15-4-6-16(24)7-5-15)29(23)12-18-3-2-10-31-18/h4-9,11,18H,2-3,10,12-13H2,1H3,(H,26,30)/t18-/m1/s1.
What are the key properties of 2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide?
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 483.59 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 41132777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).