(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzyl-N-methylpropanamide

C23H27N3OS — CID 9356997

IUPAC(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzyl-N-methylpropanamide
SMILESC[C@@H](C(=O)N(C)Cc1ccccc1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C23H27N3OS/c1-17(23(27)25(2)16-18-8-4-3-5-9-18)26-14-12-19(13-15-26)22-24-20-10-6-7-11-21(20)28-22/h3-11,17,19H,12-16H2,1-2H3/t17-/m0/s1
InChIKeyXLDPFGNXNLTBKJ-KRWDZBQOSA-N
MW393.56 g/mol
LogP4.52
Rot. Bonds5

About (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzyl-N-methylpropanamide

(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzyl-N-methylpropanamide (PubChem CID 9356997) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzyl-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzyl-N-methylpropanamide
PubChem CID9356997
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzyl-N-methylpropanamide
SMILESC[C@@H](C(=O)N(C)Cc1ccccc1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C23H27N3OS/c1-17(23(27)25(2)16-18-8-4-3-5-9-18)26-14-12-19(13-15-26)22-24-20-10-6-7-11-21(20)28-22/h3-11,17,19H,12-16H2,1-2H3/t17-/m0/s1
InChIKeyXLDPFGNXNLTBKJ-KRWDZBQOSA-N
XLogP4.52
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-methyl-2-(4-methylpiperidin-1-yl)propanamide
CID 134062840
(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-carbamoylpropanamide
CID 9336787
(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-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzylbutanamide
CID 42884260
(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-benzyl-N-ethylpropanamide
CID 9336934
(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 9206680
N-benzyl-N-methyl-2-(4-phenylpiperazin-1-yl)propanamide
CID 42858943
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9337460
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
(2S)-2-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one
CID 79023936
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one
CID 62854285
(2R)-N-benzyl-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-N-methylpropanamide
CID 95610823

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzyl-N-methylpropanamide?
The IUPAC name of (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzyl-N-methylpropanamide (CID 9356997) is (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzyl-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzyl-N-methylpropanamide?
The canonical SMILES for (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzyl-N-methylpropanamide is C[C@@H](C(=O)N(C)Cc1ccccc1)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzyl-N-methylpropanamide?
The InChIKey is XLDPFGNXNLTBKJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-17(23(27)25(2)16-18-8-4-3-5-9-18)26-14-12-19(13-15-26)22-24-20-10-6-7-11-21(20)28-22/h3-11,17,19H,12-16H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzyl-N-methylpropanamide?
(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzyl-N-methylpropanamide has a molecular weight of 393.56 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzyl-N-methylpropanamide is sourced from PubChem (CID 9356997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).