6-(azepane-1-carbonyl)-3,3-dimethyl-2,4-dihydro-1H-thioxanthen-9-one

C22H27NO2S — CID 59982160

IUPAC6-(azepane-1-carbonyl)-3,3-dimethyl-2,4-dihydro-1H-thioxanthen-9-one
SMILESCC1(C)CCc2c(sc3cc(C(=O)N4CCCCCC4)ccc3c2=O)C1
InChIInChI=1S/C22H27NO2S/c1-22(2)10-9-17-19(14-22)26-18-13-15(7-8-16(18)20(17)24)21(25)23-11-5-3-4-6-12-23/h7-8,13H,3-6,9-12,14H2,1-2H3
InChIKeyZDPYHKRFXHXRTF-UHFFFAOYSA-N
MW369.53 g/mol
LogP4.79
Rot. Bonds1

About 6-(azepane-1-carbonyl)-3,3-dimethyl-2,4-dihydro-1H-thioxanthen-9-one

6-(azepane-1-carbonyl)-3,3-dimethyl-2,4-dihydro-1H-thioxanthen-9-one (PubChem CID 59982160) has the molecular formula C22H27NO2S and a molecular weight of 369.53 g/mol. Its IUPAC name is 6-(azepane-1-carbonyl)-3,3-dimethyl-2,4-dihydro-1H-thioxanthen-9-one.

Molecular Properties

Compound Name6-(azepane-1-carbonyl)-3,3-dimethyl-2,4-dihydro-1H-thioxanthen-9-one
PubChem CID59982160
Molecular FormulaC22H27NO2S
Molecular Weight369.53 g/mol
Exact Mass369.18
IUPAC Name6-(azepane-1-carbonyl)-3,3-dimethyl-2,4-dihydro-1H-thioxanthen-9-one
SMILESCC1(C)CCc2c(sc3cc(C(=O)N4CCCCCC4)ccc3c2=O)C1
InChIInChI=1S/C22H27NO2S/c1-22(2)10-9-17-19(14-22)26-18-13-15(7-8-16(18)20(17)24)21(25)23-11-5-3-4-6-12-23/h7-8,13H,3-6,9-12,14H2,1-2H3
InChIKeyZDPYHKRFXHXRTF-UHFFFAOYSA-N
XLogP4.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-methyl-1,3-benzothiazol-6-yl)-piperidin-1-ylmethanone
CID 3581764
[3-(piperidine-1-carbonyl)-1-benzothiophen-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 25060127
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
1-methyl-6-(piperidine-1-carbonyl)-3,4-dihydroquinolin-2-one
CID 52986183
4,4-dimethyl-6-(pyrrolidine-1-carbonyl)-1,3-dihydroquinolin-2-one
CID 100815471
(1-benzyl-1-methyl-2,3-dihydroinden-5-yl)-piperidin-1-ylmethanone
CID 159024490
(6-methoxy-3-methyl-1-benzothiophen-2-yl)-piperidin-1-ylmethanone
CID 177382285
(4-amino-3-bromophenyl)-pyrrolidin-1-ylmethanone
CID 54850336
(4-amino-3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone
CID 162420392
(4-amino-3-methoxyphenyl)-(3,3-dimethylpiperidin-1-yl)methanone
CID 104782959
(3-amino-6-methoxy-1-benzothiophen-2-yl)-(azepan-1-yl)methanone
CID 81300326
azepan-1-yl-(3-chloro-6-methyl-1-benzothiophen-2-yl)methanone
CID 693034

Frequently Asked Questions

What is the IUPAC name of 6-(azepane-1-carbonyl)-3,3-dimethyl-2,4-dihydro-1H-thioxanthen-9-one?
The IUPAC name of 6-(azepane-1-carbonyl)-3,3-dimethyl-2,4-dihydro-1H-thioxanthen-9-one (CID 59982160) is 6-(azepane-1-carbonyl)-3,3-dimethyl-2,4-dihydro-1H-thioxanthen-9-one.
What is the SMILES notation for 6-(azepane-1-carbonyl)-3,3-dimethyl-2,4-dihydro-1H-thioxanthen-9-one?
The canonical SMILES for 6-(azepane-1-carbonyl)-3,3-dimethyl-2,4-dihydro-1H-thioxanthen-9-one is CC1(C)CCc2c(sc3cc(C(=O)N4CCCCCC4)ccc3c2=O)C1.
What is the InChIKey of 6-(azepane-1-carbonyl)-3,3-dimethyl-2,4-dihydro-1H-thioxanthen-9-one?
The InChIKey is ZDPYHKRFXHXRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2S/c1-22(2)10-9-17-19(14-22)26-18-13-15(7-8-16(18)20(17)24)21(25)23-11-5-3-4-6-12-23/h7-8,13H,3-6,9-12,14H2,1-2H3.
What are the key properties of 6-(azepane-1-carbonyl)-3,3-dimethyl-2,4-dihydro-1H-thioxanthen-9-one?
6-(azepane-1-carbonyl)-3,3-dimethyl-2,4-dihydro-1H-thioxanthen-9-one has a molecular weight of 369.53 g/mol, XLogP of 4.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepane-1-carbonyl)-3,3-dimethyl-2,4-dihydro-1H-thioxanthen-9-one is sourced from PubChem (CID 59982160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).