2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

C24H26N4OS — CID 40700639

IUPAC2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESO=C(CN1CCC[C@H](c2nc3ccccc3s2)C1)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C24H26N4OS/c29-23(25-12-11-17-14-26-20-8-2-1-7-19(17)20)16-28-13-5-6-18(15-28)24-27-21-9-3-4-10-22(21)30-24/h1-4,7-10,14,18,26H,5-6,11-13,15-16H2,(H,25,29)/t18-/m0/s1
InChIKeyFMRFMTDOOPVXIT-SFHVURJKSA-N
MW418.57 g/mol
LogP4.32
Rot. Bonds6

About 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 40700639) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
PubChem CID40700639
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESO=C(CN1CCC[C@H](c2nc3ccccc3s2)C1)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C24H26N4OS/c29-23(25-12-11-17-14-26-20-8-2-1-7-19(17)20)16-28-13-5-6-18(15-28)24-27-21-9-3-4-10-22(21)30-24/h1-4,7-10,14,18,26H,5-6,11-13,15-16H2,(H,25,29)/t18-/m0/s1
InChIKeyFMRFMTDOOPVXIT-SFHVURJKSA-N
XLogP4.32
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 17428236
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzylacetamide
CID 9388960
2-[(3S)-3-hydroxypiperidin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 51924548
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-methylbutyl)acetamide
CID 9389521
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 8679950
2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-phenoxyethyl)acetamide
CID 17437438
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 9388195
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 9388719
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 30284047
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8680278
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 124787727
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 9337536

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The IUPAC name of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 40700639) is 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is O=C(CN1CCC[C@H](c2nc3ccccc3s2)C1)NCCc1c[nH]c2ccccc12.
What is the InChIKey of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The InChIKey is FMRFMTDOOPVXIT-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26N4OS/c29-23(25-12-11-17-14-26-20-8-2-1-7-19(17)20)16-28-13-5-6-18(15-28)24-27-21-9-3-4-10-22(21)30-24/h1-4,7-10,14,18,26H,5-6,11-13,15-16H2,(H,25,29)/t18-/m0/s1.
What are the key properties of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 418.57 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 40700639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).