12-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

C21H24N4OS — CID 78898509

IUPAC12-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESCOc1ccc(N2CCCN(c3ncnc4sc5c(c34)CCC5)CC2)cc1
InChIInChI=1S/C21H24N4OS/c1-26-16-8-6-15(7-9-16)24-10-3-11-25(13-12-24)20-19-17-4-2-5-18(17)27-21(19)23-14-22-20/h6-9,14H,2-5,10-13H2,1H3
InChIKeyACWQBUGPDWVULU-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.91
Rot. Bonds3

About 12-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

12-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (PubChem CID 78898509) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 12-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.

Molecular Properties

Compound Name12-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
PubChem CID78898509
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name12-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESCOc1ccc(N2CCCN(c3ncnc4sc5c(c34)CCC5)CC2)cc1
InChIInChI=1S/C21H24N4OS/c1-26-16-8-6-15(7-9-16)24-10-3-11-25(13-12-24)20-19-17-4-2-5-18(17)27-21(19)23-14-22-20/h6-9,14H,2-5,10-13H2,1H3
InChIKeyACWQBUGPDWVULU-UHFFFAOYSA-N
XLogP3.91
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 12-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene with MolForge

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Related Compounds

12-[4-(3-methoxyphenyl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 9181262
4-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 17418980
3-(4-methylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 1277330
12-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 133391291
4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 1234019
4-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2857441
5,8-dimethoxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,4-dihydro-1H-isoquinolin-4-ol
CID 18095922
4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;oxalic acid
CID 2829832
4-[[12-[4-(3-methoxyphenyl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 4794885
[(1R,2R)-2-methylcyclopropyl]-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methanone
CID 97218103
(3S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 9283177
4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2254141

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The IUPAC name of 12-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (CID 78898509) is 12-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.
What is the SMILES notation for 12-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The canonical SMILES for 12-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is COc1ccc(N2CCCN(c3ncnc4sc5c(c34)CCC5)CC2)cc1.
What is the InChIKey of 12-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The InChIKey is ACWQBUGPDWVULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-26-16-8-6-15(7-9-16)24-10-3-11-25(13-12-24)20-19-17-4-2-5-18(17)27-21(19)23-14-22-20/h6-9,14H,2-5,10-13H2,1H3.
What are the key properties of 12-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
12-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene has a molecular weight of 380.52 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is sourced from PubChem (CID 78898509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).