10-methyl-5-(4-methylpiperazin-4-ium-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

C17H19N4O2S+ — CID 3362114

IUPAC10-methyl-5-(4-methylpiperazin-4-ium-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCc1cccn2c(=O)c3cc(C(=O)N4CC[NH+](C)CC4)sc3nc12
InChIInChI=1S/C17H18N4O2S/c1-11-4-3-5-21-14(11)18-15-12(16(21)22)10-13(24-15)17(23)20-8-6-19(2)7-9-20/h3-5,10H,6-9H2,1-2H3/p+1
InChIKeyCRYRVUAYLNKNKO-UHFFFAOYSA-O
MW343.43 g/mol
LogP0.19
Rot. Bonds1

About 10-methyl-5-(4-methylpiperazin-4-ium-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

10-methyl-5-(4-methylpiperazin-4-ium-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (PubChem CID 3362114) has the molecular formula C17H19N4O2S+ and a molecular weight of 343.43 g/mol. Its IUPAC name is 10-methyl-5-(4-methylpiperazin-4-ium-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.

Molecular Properties

Compound Name10-methyl-5-(4-methylpiperazin-4-ium-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
PubChem CID3362114
Molecular FormulaC17H19N4O2S+
Molecular Weight343.43 g/mol
Exact Mass343.12
IUPAC Name10-methyl-5-(4-methylpiperazin-4-ium-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCc1cccn2c(=O)c3cc(C(=O)N4CC[NH+](C)CC4)sc3nc12
InChIInChI=1S/C17H18N4O2S/c1-11-4-3-5-21-14(11)18-15-12(16(21)22)10-13(24-15)17(23)20-8-6-19(2)7-9-20/h3-5,10H,6-9H2,1-2H3/p+1
InChIKeyCRYRVUAYLNKNKO-UHFFFAOYSA-O
XLogP0.19
TPSA59.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-methyl-5-(4-methylpiperazin-4-ium-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-methyl-5-(4-methylpiperazin-4-ium-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The IUPAC name of 10-methyl-5-(4-methylpiperazin-4-ium-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (CID 3362114) is 10-methyl-5-(4-methylpiperazin-4-ium-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.
What is the SMILES notation for 10-methyl-5-(4-methylpiperazin-4-ium-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The canonical SMILES for 10-methyl-5-(4-methylpiperazin-4-ium-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is Cc1cccn2c(=O)c3cc(C(=O)N4CC[NH+](C)CC4)sc3nc12.
What is the InChIKey of 10-methyl-5-(4-methylpiperazin-4-ium-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The InChIKey is CRYRVUAYLNKNKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18N4O2S/c1-11-4-3-5-21-14(11)18-15-12(16(21)22)10-13(24-15)17(23)20-8-6-19(2)7-9-20/h3-5,10H,6-9H2,1-2H3/p+1.
What are the key properties of 10-methyl-5-(4-methylpiperazin-4-ium-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
10-methyl-5-(4-methylpiperazin-4-ium-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one has a molecular weight of 343.43 g/mol, XLogP of 0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-5-(4-methylpiperazin-4-ium-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is sourced from PubChem (CID 3362114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).