(2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one

C23H23N3OS — CID 25482222

IUPAC(2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one
SMILESC[C@@H](C(=O)c1c[nH]c2ccccc12)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C23H23N3OS/c1-15(22(27)18-13-24-19-9-3-2-8-17(18)19)26-12-6-7-16(14-26)23-25-20-10-4-5-11-21(20)28-23/h2-5,8-11,13,15-16,24H,6-7,12,14H2,1H3/t15-,16+/m0/s1
InChIKeySKHIUGOCIGKCSJ-JKSUJKDBSA-N
MW389.52 g/mol
LogP5.23
Rot. Bonds4

About (2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one

(2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one (PubChem CID 25482222) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is (2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one
PubChem CID25482222
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC Name(2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one
SMILESC[C@@H](C(=O)c1c[nH]c2ccccc12)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C23H23N3OS/c1-15(22(27)18-13-24-19-9-3-2-8-17(18)19)26-12-6-7-16(14-26)23-25-20-10-4-5-11-21(20)28-23/h2-5,8-11,13,15-16,24H,6-7,12,14H2,1H3/t15-,16+/m0/s1
InChIKeySKHIUGOCIGKCSJ-JKSUJKDBSA-N
XLogP5.23
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 25482213
2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 17428236
(2R)-1-(1H-indol-3-yl)-2-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 99978373
(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 8693613
(2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 25445713
(2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 51680805
(2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-fluorophenyl)propanamide
CID 9378088
(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 8651828
2-[(1R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135928225
(2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 9388388
(2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(6-chloro-1H-indol-3-yl)acetic acid
CID 51695825
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 40700639

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one?
The IUPAC name of (2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one (CID 25482222) is (2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one?
The canonical SMILES for (2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one is C[C@@H](C(=O)c1c[nH]c2ccccc12)N1CCC[C@@H](c2nc3ccccc3s2)C1.
What is the InChIKey of (2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one?
The InChIKey is SKHIUGOCIGKCSJ-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H23N3OS/c1-15(22(27)18-13-24-19-9-3-2-8-17(18)19)26-12-6-7-16(14-26)23-25-20-10-4-5-11-21(20)28-23/h2-5,8-11,13,15-16,24H,6-7,12,14H2,1H3/t15-,16+/m0/s1.
What are the key properties of (2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one?
(2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one has a molecular weight of 389.52 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 25482222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).