4-bromo-5-methyl-7-(4-methylpiperazin-1-yl)-17-thia-2,6,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one

C19H22BrN5OS — CID 139235557

IUPAC4-bromo-5-methyl-7-(4-methylpiperazin-1-yl)-17-thia-2,6,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one
SMILESCc1nc(N2CCN(C)CC2)n2c(=O)c3c4c(sc3nc2c1Br)CCCC4
InChIInChI=1S/C19H22BrN5OS/c1-11-15(20)16-22-17-14(12-5-3-4-6-13(12)27-17)18(26)25(16)19(21-11)24-9-7-23(2)8-10-24/h3-10H2,1-2H3
InChIKeyCCVCBGBSDRTJBH-UHFFFAOYSA-N
MW448.39 g/mol
LogP3.01
Rot. Bonds1

About 4-bromo-5-methyl-7-(4-methylpiperazin-1-yl)-17-thia-2,6,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one

4-bromo-5-methyl-7-(4-methylpiperazin-1-yl)-17-thia-2,6,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one (PubChem CID 139235557) has the molecular formula C19H22BrN5OS and a molecular weight of 448.39 g/mol. Its IUPAC name is 4-bromo-5-methyl-7-(4-methylpiperazin-1-yl)-17-thia-2,6,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one.

Molecular Properties

Compound Name4-bromo-5-methyl-7-(4-methylpiperazin-1-yl)-17-thia-2,6,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one
PubChem CID139235557
Molecular FormulaC19H22BrN5OS
Molecular Weight448.39 g/mol
Exact Mass447.07
IUPAC Name4-bromo-5-methyl-7-(4-methylpiperazin-1-yl)-17-thia-2,6,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one
SMILESCc1nc(N2CCN(C)CC2)n2c(=O)c3c4c(sc3nc2c1Br)CCCC4
InChIInChI=1S/C19H22BrN5OS/c1-11-15(20)16-22-17-14(12-5-3-4-6-13(12)27-17)18(26)25(16)19(21-11)24-9-7-23(2)8-10-24/h3-10H2,1-2H3
InChIKeyCCVCBGBSDRTJBH-UHFFFAOYSA-N
XLogP3.01
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-bromo-5-methyl-7-(4-methylpiperazin-1-yl)-17-thia-2,6,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one with MolForge

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Related Compounds

3-butyl-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
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CID 42581706
2-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42536335
3-(2-methylpropyl)-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42533979
3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 937062
19-thia-2,10-diazatetracyclo[10.7.0.03,10.013,18]nonadeca-1(12),2,13(18)-trien-11-one
CID 59381641
3-phenyl-2-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 11405897
3-[(4-bromophenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28690996
2-[4-(2-methoxyacetyl)piperazin-1-yl]-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 29134139
3-(4-methylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 1277330
3-(2-methoxyethyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18829709
11-methyl-10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methyl-7-(4-methylpiperazin-1-yl)-17-thia-2,6,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one?
The IUPAC name of 4-bromo-5-methyl-7-(4-methylpiperazin-1-yl)-17-thia-2,6,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one (CID 139235557) is 4-bromo-5-methyl-7-(4-methylpiperazin-1-yl)-17-thia-2,6,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one.
What is the SMILES notation for 4-bromo-5-methyl-7-(4-methylpiperazin-1-yl)-17-thia-2,6,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one?
The canonical SMILES for 4-bromo-5-methyl-7-(4-methylpiperazin-1-yl)-17-thia-2,6,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one is Cc1nc(N2CCN(C)CC2)n2c(=O)c3c4c(sc3nc2c1Br)CCCC4.
What is the InChIKey of 4-bromo-5-methyl-7-(4-methylpiperazin-1-yl)-17-thia-2,6,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one?
The InChIKey is CCVCBGBSDRTJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5OS/c1-11-15(20)16-22-17-14(12-5-3-4-6-13(12)27-17)18(26)25(16)19(21-11)24-9-7-23(2)8-10-24/h3-10H2,1-2H3.
What are the key properties of 4-bromo-5-methyl-7-(4-methylpiperazin-1-yl)-17-thia-2,6,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one?
4-bromo-5-methyl-7-(4-methylpiperazin-1-yl)-17-thia-2,6,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one has a molecular weight of 448.39 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methyl-7-(4-methylpiperazin-1-yl)-17-thia-2,6,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one is sourced from PubChem (CID 139235557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).