3-(2-amino-1,3-thiazol-4-yl)-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one

C21H24N4O2S — CID 135099521

IUPAC3-(2-amino-1,3-thiazol-4-yl)-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one
SMILESNc1nc(CCC(=O)N2CCC3(CC2)OCCc2c3[nH]c3ccccc23)cs1
InChIInChI=1S/C21H24N4O2S/c22-20-23-14(13-28-20)5-6-18(26)25-10-8-21(9-11-25)19-16(7-12-27-21)15-3-1-2-4-17(15)24-19/h1-4,13,24H,5-12H2,(H2,22,23)
InChIKeyVRQQZHZDTWXFPY-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.23
Rot. Bonds3

About 3-(2-amino-1,3-thiazol-4-yl)-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one

3-(2-amino-1,3-thiazol-4-yl)-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one (PubChem CID 135099521) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 3-(2-amino-1,3-thiazol-4-yl)-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one.

Molecular Properties

Compound Name3-(2-amino-1,3-thiazol-4-yl)-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one
PubChem CID135099521
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name3-(2-amino-1,3-thiazol-4-yl)-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one
SMILESNc1nc(CCC(=O)N2CCC3(CC2)OCCc2c3[nH]c3ccccc23)cs1
InChIInChI=1S/C21H24N4O2S/c22-20-23-14(13-28-20)5-6-18(26)25-10-8-21(9-11-25)19-16(7-12-27-21)15-3-1-2-4-17(15)24-19/h1-4,13,24H,5-12H2,(H2,22,23)
InChIKeyVRQQZHZDTWXFPY-UHFFFAOYSA-N
XLogP3.23
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(2-amino-1,3-thiazol-4-yl)-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

acetic acid;3-amino-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one
CID 154916173
1-methyl-1-(2-oxo-2-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylethyl)urea
CID 135114267
2-(2-methylphenyl)-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylethanone
CID 135101019
3-methyl-5-oxo-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpentanoic acid
CID 126473402
3-(2-amino-1,3-thiazol-4-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 162626101
2-(2-methoxyphenoxy)-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylethanone
CID 135112568
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylethanone
CID 162634593
1-[5-(spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone
CID 135119539
(5-chloro-3-pyridinyl)-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylmethanone
CID 163310377
(2-morpholin-4-ylphenyl)-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylmethanone
CID 162632741
oxolan-3-yl(spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl)methanone
CID 135091683
(2S)-2-(methylamino)-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one;hydrochloride
CID 154915929

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one?
The IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one (CID 135099521) is 3-(2-amino-1,3-thiazol-4-yl)-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one.
What is the SMILES notation for 3-(2-amino-1,3-thiazol-4-yl)-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one?
The canonical SMILES for 3-(2-amino-1,3-thiazol-4-yl)-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one is Nc1nc(CCC(=O)N2CCC3(CC2)OCCc2c3[nH]c3ccccc23)cs1.
What is the InChIKey of 3-(2-amino-1,3-thiazol-4-yl)-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one?
The InChIKey is VRQQZHZDTWXFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c22-20-23-14(13-28-20)5-6-18(26)25-10-8-21(9-11-25)19-16(7-12-27-21)15-3-1-2-4-17(15)24-19/h1-4,13,24H,5-12H2,(H2,22,23).
What are the key properties of 3-(2-amino-1,3-thiazol-4-yl)-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one?
3-(2-amino-1,3-thiazol-4-yl)-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one has a molecular weight of 396.52 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-thiazol-4-yl)-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one is sourced from PubChem (CID 135099521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).