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

C19H26N4OS2 — CID 7376634

IUPAC(2S)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCc1ccccc1Nc1nnc(S[C@@H](C)C(=O)N2[C@H](C)CCC[C@@H]2C)s1
InChIInChI=1S/C19H26N4OS2/c1-12-8-5-6-11-16(12)20-18-21-22-19(26-18)25-15(4)17(24)23-13(2)9-7-10-14(23)3/h5-6,8,11,13-15H,7,9-10H2,1-4H3,(H,20,21)/t13-,14+,15-/m0/s1
InChIKeyFAFFDKQKKNOBQG-ZNMIVQPWSA-N
MW390.58 g/mol
LogP4.86
Rot. Bonds5

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

(2S)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 7376634) has the molecular formula C19H26N4OS2 and a molecular weight of 390.58 g/mol. Its IUPAC name is (2S)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID7376634
Molecular FormulaC19H26N4OS2
Molecular Weight390.58 g/mol
Exact Mass390.15
IUPAC Name(2S)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCc1ccccc1Nc1nnc(S[C@@H](C)C(=O)N2[C@H](C)CCC[C@@H]2C)s1
InChIInChI=1S/C19H26N4OS2/c1-12-8-5-6-11-16(12)20-18-21-22-19(26-18)25-15(4)17(24)23-13(2)9-7-10-14(23)3/h5-6,8,11,13-15H,7,9-10H2,1-4H3,(H,20,21)/t13-,14+,15-/m0/s1
InChIKeyFAFFDKQKKNOBQG-ZNMIVQPWSA-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

(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
N-cyclopentyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 3496244
(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 7449068
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4814966
3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentane-2,4-dione
CID 3511764
(2S)-N-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 2585742
(2S)-N-benzyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7376623
(2R)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 8868866
(2S)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 7753997
(2R)-N-(4-ethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7753940
(2S)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 7987538
(2R)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 25336737

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of (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) is (2S)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is Cc1ccccc1Nc1nnc(S[C@@H](C)C(=O)N2[C@H](C)CCC[C@@H]2C)s1.
What is the InChIKey of (2S)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is FAFFDKQKKNOBQG-ZNMIVQPWSA-N. The full InChI is InChI=1S/C19H26N4OS2/c1-12-8-5-6-11-16(12)20-18-21-22-19(26-18)25-15(4)17(24)23-13(2)9-7-10-14(23)3/h5-6,8,11,13-15H,7,9-10H2,1-4H3,(H,20,21)/t13-,14+,15-/m0/s1.
What are the key properties of (2S)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
(2S)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-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 (2S)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 7376634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).