13-anilino-5-[(3R)-3-methylcyclohexyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C22H22N4OS — CID 70868990

IUPAC13-anilino-5-[(3R)-3-methylcyclohexyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESC[C@@H]1CCCC(n2cnc3c(sc4nccc(Nc5ccccc5)c43)c2=O)C1
InChIInChI=1S/C22H22N4OS/c1-14-6-5-9-16(12-14)26-13-24-19-18-17(25-15-7-3-2-4-8-15)10-11-23-21(18)28-20(19)22(26)27/h2-4,7-8,10-11,13-14,16H,5-6,9,12H2,1H3,(H,23,25)/t14-,16?/m1/s1
InChIKeyMDJFAXFUWGILHD-IURRXHLWSA-N
MW390.51 g/mol
LogP5.50
Rot. Bonds3

About 13-anilino-5-[(3R)-3-methylcyclohexyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

13-anilino-5-[(3R)-3-methylcyclohexyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 70868990) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is 13-anilino-5-[(3R)-3-methylcyclohexyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name13-anilino-5-[(3R)-3-methylcyclohexyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID70868990
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name13-anilino-5-[(3R)-3-methylcyclohexyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESC[C@@H]1CCCC(n2cnc3c(sc4nccc(Nc5ccccc5)c43)c2=O)C1
InChIInChI=1S/C22H22N4OS/c1-14-6-5-9-16(12-14)26-13-24-19-18-17(25-15-7-3-2-4-8-15)10-11-23-21(18)28-20(19)22(26)27/h2-4,7-8,10-11,13-14,16H,5-6,9,12H2,1H3,(H,23,25)/t14-,16?/m1/s1
InChIKeyMDJFAXFUWGILHD-IURRXHLWSA-N
XLogP5.50
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 13-anilino-5-[(3R)-3-methylcyclohexyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Related Compounds

5-cycloheptyl-13-pyrrol-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143160527
13-bromo-5-(4-methoxycyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143160268
5-cyclohexyl-13-(2-hydroxyethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;2-methyl-3-(4-methylphenyl)-5-sulfanylpyrimidin-4-one
CID 160589357
12-amino-5-cyclohexyl-13-hydrazinyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143431624
13-(dimethylamino)-5-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;13-(dimethylamino)-5-piperidin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 158600251
3-cyclohexyl-9-(2-phenylethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 70868928
N-[13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]cyclobutanecarboxamide
CID 143159780
13-(2-hydroxyethylamino)-4-methyl-5-(4-methylcyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143159822
3-cyclohexyl-6-methyl-4-oxothieno[3,2-d]pyrimidine-7-carbaldehyde;methanamine
CID 177194887
13-(dimethylamino)-5-(4-methylcyclohexyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 11493585
3-cyclopentyl-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 43955398
2-[2-(3-methylcyclohexyl)-1H-diazet-4-yl]pyridine
CID 166956608

Frequently Asked Questions

What is the IUPAC name of 13-anilino-5-[(3R)-3-methylcyclohexyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 13-anilino-5-[(3R)-3-methylcyclohexyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 70868990) is 13-anilino-5-[(3R)-3-methylcyclohexyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 13-anilino-5-[(3R)-3-methylcyclohexyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 13-anilino-5-[(3R)-3-methylcyclohexyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is C[C@@H]1CCCC(n2cnc3c(sc4nccc(Nc5ccccc5)c43)c2=O)C1.
What is the InChIKey of 13-anilino-5-[(3R)-3-methylcyclohexyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is MDJFAXFUWGILHD-IURRXHLWSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-14-6-5-9-16(12-14)26-13-24-19-18-17(25-15-7-3-2-4-8-15)10-11-23-21(18)28-20(19)22(26)27/h2-4,7-8,10-11,13-14,16H,5-6,9,12H2,1H3,(H,23,25)/t14-,16?/m1/s1.
What are the key properties of 13-anilino-5-[(3R)-3-methylcyclohexyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
13-anilino-5-[(3R)-3-methylcyclohexyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 390.51 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-anilino-5-[(3R)-3-methylcyclohexyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 70868990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).