(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

C19H26N4OS2 — CID 11914800

IUPAC(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCc1ccc(Nc2nnc(S[C@H](C)C(=O)N3[C@@H](C)CCC[C@@H]3C)s2)cc1
InChIInChI=1S/C19H26N4OS2/c1-12-8-10-16(11-9-12)20-18-21-22-19(26-18)25-15(4)17(24)23-13(2)6-5-7-14(23)3/h8-11,13-15H,5-7H2,1-4H3,(H,20,21)/t13-,14-,15+/m0/s1
InChIKeyYBLVQRRXBFTQJQ-SOUVJXGZSA-N
MW390.58 g/mol
LogP4.86
Rot. Bonds5

About (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 11914800) has the molecular formula C19H26N4OS2 and a molecular weight of 390.58 g/mol. Its IUPAC name is (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID11914800
Molecular FormulaC19H26N4OS2
Molecular Weight390.58 g/mol
Exact Mass390.15
IUPAC Name(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCc1ccc(Nc2nnc(S[C@H](C)C(=O)N3[C@@H](C)CCC[C@@H]3C)s2)cc1
InChIInChI=1S/C19H26N4OS2/c1-12-8-10-16(11-9-12)20-18-21-22-19(26-18)25-15(4)17(24)23-13(2)6-5-7-14(23)3/h8-11,13-15H,5-7H2,1-4H3,(H,20,21)/t13-,14-,15+/m0/s1
InChIKeyYBLVQRRXBFTQJQ-SOUVJXGZSA-N
XLogP4.86
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.58
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7376634
(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 7449068
(2R)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 11921163
(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 11934495
(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 2106088
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 4603468
(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 8873982
(2R)-1-(2,3-dihydroindol-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7754274
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 17391067
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 51140158
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3987138
(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 8674591

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (CID 11914800) is (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is Cc1ccc(Nc2nnc(S[C@H](C)C(=O)N3[C@@H](C)CCC[C@@H]3C)s2)cc1.
What is the InChIKey of (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is YBLVQRRXBFTQJQ-SOUVJXGZSA-N. The full InChI is InChI=1S/C19H26N4OS2/c1-12-8-10-16(11-9-12)20-18-21-22-19(26-18)25-15(4)17(24)23-13(2)6-5-7-14(23)3/h8-11,13-15H,5-7H2,1-4H3,(H,20,21)/t13-,14-,15+/m0/s1.
What are the key properties of (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 390.58 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 11914800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).