N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C18H23FN4OS2 — CID 11930798

IUPACN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)CSc1nnc(Nc2cccc(F)c2)s1
InChIInChI=1S/C18H23FN4OS2/c1-11-5-3-8-15(12(11)2)21-16(24)10-25-18-23-22-17(26-18)20-14-7-4-6-13(19)9-14/h4,6-7,9,11-12,15H,3,5,8,10H2,1-2H3,(H,20,22)(H,21,24)/t11-,12-,15-/m1/s1
InChIKeyROSKSQIAEIGWBN-LALPHHSUSA-N
MW394.54 g/mol
LogP4.45
Rot. Bonds6

About N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 11930798) has the molecular formula C18H23FN4OS2 and a molecular weight of 394.54 g/mol. Its IUPAC name is N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID11930798
Molecular FormulaC18H23FN4OS2
Molecular Weight394.54 g/mol
Exact Mass394.13
IUPAC NameN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)CSc1nnc(Nc2cccc(F)c2)s1
InChIInChI=1S/C18H23FN4OS2/c1-11-5-3-8-15(12(11)2)21-16(24)10-25-18-23-22-17(26-18)20-14-7-4-6-13(19)9-14/h4,6-7,9,11-12,15H,3,5,8,10H2,1-2H3,(H,20,22)(H,21,24)/t11-,12-,15-/m1/s1
InChIKeyROSKSQIAEIGWBN-LALPHHSUSA-N
XLogP4.45
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 43028975
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 4286808
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 8674109
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 11900518
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 8674150
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7754109
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 8674038
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 2696032
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 2696034
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7474484
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 11906405
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 8674152

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 11930798) is N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is C[C@@H]1[C@H](C)CCC[C@H]1NC(=O)CSc1nnc(Nc2cccc(F)c2)s1.
What is the InChIKey of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is ROSKSQIAEIGWBN-LALPHHSUSA-N. The full InChI is InChI=1S/C18H23FN4OS2/c1-11-5-3-8-15(12(11)2)21-16(24)10-25-18-23-22-17(26-18)20-14-7-4-6-13(19)9-14/h4,6-7,9,11-12,15H,3,5,8,10H2,1-2H3,(H,20,22)(H,21,24)/t11-,12-,15-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 394.54 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 11930798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).