(2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one

C15H17N3O2S2 — CID 9220846

IUPAC(2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one
SMILESCOc1ccccc1Nc1nnc(S[C@H]2CCCCC2=O)s1
InChIInChI=1S/C15H17N3O2S2/c1-20-12-8-4-2-6-10(12)16-14-17-18-15(22-14)21-13-9-5-3-7-11(13)19/h2,4,6,8,13H,3,5,7,9H2,1H3,(H,16,17)/t13-/m0/s1
InChIKeyQNTKOSFWANXMKZ-ZDUSSCGKSA-N
MW335.45 g/mol
LogP3.89
Rot. Bonds5

About (2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one

(2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one (PubChem CID 9220846) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one
PubChem CID9220846
Molecular FormulaC15H17N3O2S2
Molecular Weight335.45 g/mol
Exact Mass335.08
IUPAC Name(2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one
SMILESCOc1ccccc1Nc1nnc(S[C@H]2CCCCC2=O)s1
InChIInChI=1S/C15H17N3O2S2/c1-20-12-8-4-2-6-10(12)16-14-17-18-15(22-14)21-13-9-5-3-7-11(13)19/h2,4,6,8,13H,3,5,7,9H2,1H3,(H,16,17)/t13-/m0/s1
InChIKeyQNTKOSFWANXMKZ-ZDUSSCGKSA-N
XLogP3.89
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one with MolForge

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Related Compounds

(2S)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentan-1-one
CID 2678672
(2R)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentan-1-one
CID 2678219
2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 5202827
(2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 7863223
N-cycloheptyl-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4809666
N-(cyclohexylmethyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2604383
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 5166430
(2S)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 30931935
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 2611514
1-(2-ethylpiperidin-1-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 18073924
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 97064400
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7376785

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one (CID 9220846) is (2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one is COc1ccccc1Nc1nnc(S[C@H]2CCCCC2=O)s1.
What is the InChIKey of (2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one?
The InChIKey is QNTKOSFWANXMKZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17N3O2S2/c1-20-12-8-4-2-6-10(12)16-14-17-18-15(22-14)21-13-9-5-3-7-11(13)19/h2,4,6,8,13H,3,5,7,9H2,1H3,(H,16,17)/t13-/m0/s1.
What are the key properties of (2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one?
(2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one has a molecular weight of 335.45 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one is sourced from PubChem (CID 9220846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).