(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one

C17H22N2OS2 — CID 98751980

IUPAC(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
SMILESC[C@@H]1C[C@H](C)CN(C(=O)[C@H](C)Sc2nc3ccccc3s2)C1
InChIInChI=1S/C17H22N2OS2/c1-11-8-12(2)10-19(9-11)16(20)13(3)21-17-18-14-6-4-5-7-15(14)22-17/h4-7,11-13H,8-10H2,1-3H3/t11-,12+,13-/m0/s1
InChIKeyOVECKDAXVBMALR-XQQFMLRXSA-N
MW334.51 g/mol
LogP4.28
Rot. Bonds3

About (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one

(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one (PubChem CID 98751980) has the molecular formula C17H22N2OS2 and a molecular weight of 334.51 g/mol. Its IUPAC name is (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
PubChem CID98751980
Molecular FormulaC17H22N2OS2
Molecular Weight334.51 g/mol
Exact Mass334.12
IUPAC Name(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
SMILESC[C@@H]1C[C@H](C)CN(C(=O)[C@H](C)Sc2nc3ccccc3s2)C1
InChIInChI=1S/C17H22N2OS2/c1-11-8-12(2)10-19(9-11)16(20)13(3)21-17-18-14-6-4-5-7-15(14)22-17/h4-7,11-13H,8-10H2,1-3H3/t11-,12+,13-/m0/s1
InChIKeyOVECKDAXVBMALR-XQQFMLRXSA-N
XLogP4.28
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 112781150
N-[1-[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]piperidin-4-yl]acetamide
CID 97248741
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 3420218
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 30328237
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 4819296
1-(3,5-dimethylpiperidin-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one
CID 112774796
(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 9336851
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 42886374
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
(2S)-N-(1-adamantyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide
CID 7756895
N-(1,3-benzothiazol-2-yl)-3,5-dimethylpiperidine-1-carboxamide
CID 46699373
2-[2-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
CID 100842423

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one (CID 98751980) is (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one is C[C@@H]1C[C@H](C)CN(C(=O)[C@H](C)Sc2nc3ccccc3s2)C1.
What is the InChIKey of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one?
The InChIKey is OVECKDAXVBMALR-XQQFMLRXSA-N. The full InChI is InChI=1S/C17H22N2OS2/c1-11-8-12(2)10-19(9-11)16(20)13(3)21-17-18-14-6-4-5-7-15(14)22-17/h4-7,11-13H,8-10H2,1-3H3/t11-,12+,13-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one?
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one has a molecular weight of 334.51 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 98751980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).