2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone

C21H27N3OS — CID 119830399

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
SMILESO=C(C1CC2CCCCC2N1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H27N3OS/c25-21(18-13-15-5-1-2-6-16(15)22-18)24-11-9-14(10-12-24)20-23-17-7-3-4-8-19(17)26-20/h3-4,7-8,14-16,18,22H,1-2,5-6,9-13H2
InChIKeyZDGBPVADHBRIKS-UHFFFAOYSA-N
MW369.53 g/mol
LogP3.92
Rot. Bonds2

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone (PubChem CID 119830399) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
PubChem CID119830399
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
SMILESO=C(C1CC2CCCCC2N1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H27N3OS/c25-21(18-13-15-5-1-2-6-16(15)22-18)24-11-9-14(10-12-24)20-23-17-7-3-4-8-19(17)26-20/h3-4,7-8,14-16,18,22H,1-2,5-6,9-13H2
InChIKeyZDGBPVADHBRIKS-UHFFFAOYSA-N
XLogP3.92
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone
CID 125118111
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
CID 119830406
(3-aminocyclohexyl)-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 119830387
(2-aminocyclopentyl)-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119830366
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone
CID 51291780
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 26013824
(5R)-5-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 9234582
[1-(benzenesulfonyl)piperidin-2-yl]-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 46698817
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-iodophenyl)methanone
CID 21007826
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(piperidin-1-yl)methanone
CID 24693158
1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 8623665

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone (CID 119830399) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone is O=C(C1CC2CCCCC2N1)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone?
The InChIKey is ZDGBPVADHBRIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS/c25-21(18-13-15-5-1-2-6-16(15)22-18)24-11-9-14(10-12-24)20-23-17-7-3-4-8-19(17)26-20/h3-4,7-8,14-16,18,22H,1-2,5-6,9-13H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone?
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone has a molecular weight of 369.53 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 119830399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).