1-(2,6-dimethylpiperidin-1-yl)-2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]ethanone

C22H23N5OS2 — CID 3193249

IUPAC1-(2,6-dimethylpiperidin-1-yl)-2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]ethanone
SMILESCC1CCCC(C)N1C(=O)CSc1nnc2c3c(-c4ccccc4)csc3ncn12
InChIInChI=1S/C22H23N5OS2/c1-14-7-6-8-15(2)27(14)18(28)12-30-22-25-24-20-19-17(16-9-4-3-5-10-16)11-29-21(19)23-13-26(20)22/h3-5,9-11,13-15H,6-8,12H2,1-2H3
InChIKeyWDMSZVXOAGJRGC-UHFFFAOYSA-N
MW437.59 g/mol
LogP4.89
Rot. Bonds4

About 1-(2,6-dimethylpiperidin-1-yl)-2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]ethanone

1-(2,6-dimethylpiperidin-1-yl)-2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]ethanone (PubChem CID 3193249) has the molecular formula C22H23N5OS2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 1-(2,6-dimethylpiperidin-1-yl)-2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,6-dimethylpiperidin-1-yl)-2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]ethanone
PubChem CID3193249
Molecular FormulaC22H23N5OS2
Molecular Weight437.59 g/mol
Exact Mass437.13
IUPAC Name1-(2,6-dimethylpiperidin-1-yl)-2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]ethanone
SMILESCC1CCCC(C)N1C(=O)CSc1nnc2c3c(-c4ccccc4)csc3ncn12
InChIInChI=1S/C22H23N5OS2/c1-14-7-6-8-15(2)27(14)18(28)12-30-22-25-24-20-19-17(16-9-4-3-5-10-16)11-29-21(19)23-13-26(20)22/h3-5,9-11,13-15H,6-8,12H2,1-2H3
InChIKeyWDMSZVXOAGJRGC-UHFFFAOYSA-N
XLogP4.89
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(2,6-dimethylpiperidin-1-yl)-2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]ethanone with MolForge

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Related Compounds

1-(2-methylpiperidin-1-yl)-2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]ethanone
CID 3672827
N'-[2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide
CID 3193254
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[[12-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]ethanone
CID 1464120
N-naphthalen-1-yl-2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide
CID 1430316
2-[[12-(4-fluorophenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]acetic acid
CID 43811775
1-(2,6-dimethylpiperidin-1-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 112783039
1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3149050
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1295565
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
CID 7447796
3-amino-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 2619667
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone
CID 2355289
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone
CID 2355287

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]ethanone (CID 3193249) is 1-(2,6-dimethylpiperidin-1-yl)-2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,6-dimethylpiperidin-1-yl)-2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,6-dimethylpiperidin-1-yl)-2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]ethanone is CC1CCCC(C)N1C(=O)CSc1nnc2c3c(-c4ccccc4)csc3ncn12.
What is the InChIKey of 1-(2,6-dimethylpiperidin-1-yl)-2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]ethanone?
The InChIKey is WDMSZVXOAGJRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS2/c1-14-7-6-8-15(2)27(14)18(28)12-30-22-25-24-20-19-17(16-9-4-3-5-10-16)11-29-21(19)23-13-26(20)22/h3-5,9-11,13-15H,6-8,12H2,1-2H3.
What are the key properties of 1-(2,6-dimethylpiperidin-1-yl)-2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]ethanone?
1-(2,6-dimethylpiperidin-1-yl)-2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]ethanone has a molecular weight of 437.59 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylpiperidin-1-yl)-2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]ethanone is sourced from PubChem (CID 3193249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).