2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-phenothiazin-10-ylethanone

C22H25N3OS — CID 27026630

IUPAC2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-phenothiazin-10-ylethanone
SMILESCN1[C@@H]2CC[C@H]1CC(NCC(=O)N1c3ccccc3Sc3ccccc31)C2
InChIInChI=1S/C22H25N3OS/c1-24-16-10-11-17(24)13-15(12-16)23-14-22(26)25-18-6-2-4-8-20(18)27-21-9-5-3-7-19(21)25/h2-9,15-17,23H,10-14H2,1H3/t15?,16-,17+
InChIKeyMNQJAPRDZQBWJP-ALOPSCKCSA-N
MW379.53 g/mol
LogP4.03
Rot. Bonds3

About 2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-phenothiazin-10-ylethanone

2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-phenothiazin-10-ylethanone (PubChem CID 27026630) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-phenothiazin-10-ylethanone
PubChem CID27026630
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-phenothiazin-10-ylethanone
SMILESCN1[C@@H]2CC[C@H]1CC(NCC(=O)N1c3ccccc3Sc3ccccc31)C2
InChIInChI=1S/C22H25N3OS/c1-24-16-10-11-17(24)13-15(12-16)23-14-22(26)25-18-6-2-4-8-20(18)27-21-9-5-3-7-19(21)25/h2-9,15-17,23H,10-14H2,1H3/t15?,16-,17+
InChIKeyMNQJAPRDZQBWJP-ALOPSCKCSA-N
XLogP4.03
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-phenothiazin-10-ylethanone with MolForge

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Related Compounds

2-amino-N'-(2-oxo-2-phenothiazin-10-ylethyl)propanehydrazide
CID 53461661
(1R,5S)-N-benzyl-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 750316
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]phenothiazine-10-carboxamide
CID 98056824
2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]acetic acid
CID 65470865
8-methyl-N-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 2837528
2-(4-methylpiperazin-1-yl)-1-phenothiazin-10-ylethanone;hydrochloride
CID 2873620
1-benzo[b][1]benzazepin-11-yl-2-(cyclohexylamino)ethanone
CID 744086
2,3-dihydroindol-1-yl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamate
CID 67887760
N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide;hydrochloride
CID 126477922
2-(4-chlorophenyl)-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-phenylacetamide
CID 166244673
2-(3-oxo-3-phenothiazin-10-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2891453
2-(benzenesulfonyl)-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 2802758

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-phenothiazin-10-ylethanone (CID 27026630) is 2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-phenothiazin-10-ylethanone is CN1[C@@H]2CC[C@H]1CC(NCC(=O)N1c3ccccc3Sc3ccccc31)C2.
What is the InChIKey of 2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-phenothiazin-10-ylethanone?
The InChIKey is MNQJAPRDZQBWJP-ALOPSCKCSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-24-16-10-11-17(24)13-15(12-16)23-14-22(26)25-18-6-2-4-8-20(18)27-21-9-5-3-7-19(21)25/h2-9,15-17,23H,10-14H2,1H3/t15?,16-,17+.
What are the key properties of 2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-phenothiazin-10-ylethanone?
2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-phenothiazin-10-ylethanone has a molecular weight of 379.53 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 27026630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).