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

C15H17N3OS2 — CID 7863223

IUPAC(2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one
SMILESCc1cccc(Nc2nnc(S[C@H]3CCCCC3=O)s2)c1
InChIInChI=1S/C15H17N3OS2/c1-10-5-4-6-11(9-10)16-14-17-18-15(21-14)20-13-8-3-2-7-12(13)19/h4-6,9,13H,2-3,7-8H2,1H3,(H,16,17)/t13-/m0/s1
InChIKeyPAATWZVEEUZZKC-ZDUSSCGKSA-N
MW319.45 g/mol
LogP4.19
Rot. Bonds4

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

(2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one (PubChem CID 7863223) has the molecular formula C15H17N3OS2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one
PubChem CID7863223
Molecular FormulaC15H17N3OS2
Molecular Weight319.45 g/mol
Exact Mass319.08
IUPAC Name(2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one
SMILESCc1cccc(Nc2nnc(S[C@H]3CCCCC3=O)s2)c1
InChIInChI=1S/C15H17N3OS2/c1-10-5-4-6-11(9-10)16-14-17-18-15(21-14)20-13-8-3-2-7-12(13)19/h4-6,9,13H,2-3,7-8H2,1H3,(H,16,17)/t13-/m0/s1
InChIKeyPAATWZVEEUZZKC-ZDUSSCGKSA-N
XLogP4.19
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 5202827
(2R)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentan-1-one
CID 2678219
(2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 9220846
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 5166430
(2S)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentan-1-one
CID 2678672
N-(3-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 15945209
(3R)-3-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
CID 42009220
3-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
CID 51306830
N-cyclohexyl-3-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46683331
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 4286808
N-cyclopropyl-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7378189
5-(2-aminoethylsulfanyl)-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 94695298

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one (CID 7863223) is (2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one is Cc1cccc(Nc2nnc(S[C@H]3CCCCC3=O)s2)c1.
What is the InChIKey of (2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one?
The InChIKey is PAATWZVEEUZZKC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17N3OS2/c1-10-5-4-6-11(9-10)16-14-17-18-15(21-14)20-13-8-3-2-7-12(13)19/h4-6,9,13H,2-3,7-8H2,1H3,(H,16,17)/t13-/m0/s1.
What are the key properties of (2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one?
(2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one has a molecular weight of 319.45 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one is sourced from PubChem (CID 7863223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).