5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

C23H25ClN4O2S — CID 22520830

IUPAC5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)c2sc3nc4n(c(=O)c3c2C)CCCC4)CC1
InChIInChI=1S/C23H25ClN4O2S/c1-14-6-7-16(24)13-17(14)26-9-11-27(12-10-26)23(30)20-15(2)19-21(31-20)25-18-5-3-4-8-28(18)22(19)29/h6-7,13H,3-5,8-12H2,1-2H3
InChIKeyOLYCPOZUMHQRED-UHFFFAOYSA-N
MW457.00 g/mol
LogP4.03
Rot. Bonds2

About 5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (PubChem CID 22520830) has the molecular formula C23H25ClN4O2S and a molecular weight of 457.00 g/mol. Its IUPAC name is 5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
PubChem CID22520830
Molecular FormulaC23H25ClN4O2S
Molecular Weight457.00 g/mol
Exact Mass456.14
IUPAC Name5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)c2sc3nc4n(c(=O)c3c2C)CCCC4)CC1
InChIInChI=1S/C23H25ClN4O2S/c1-14-6-7-16(24)13-17(14)26-9-11-27(12-10-26)23(30)20-15(2)19-21(31-20)25-18-5-3-4-8-28(18)22(19)29/h6-7,13H,3-5,8-12H2,1-2H3
InChIKeyOLYCPOZUMHQRED-UHFFFAOYSA-N
XLogP4.03
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.00
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The IUPAC name of 5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (CID 22520830) is 5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.
What is the SMILES notation for 5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The canonical SMILES for 5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is Cc1ccc(Cl)cc1N1CCN(C(=O)c2sc3nc4n(c(=O)c3c2C)CCCC4)CC1.
What is the InChIKey of 5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The InChIKey is OLYCPOZUMHQRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2S/c1-14-6-7-16(24)13-17(14)26-9-11-27(12-10-26)23(30)20-15(2)19-21(31-20)25-18-5-3-4-8-28(18)22(19)29/h6-7,13H,3-5,8-12H2,1-2H3.
What are the key properties of 5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one has a molecular weight of 457.00 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is sourced from PubChem (CID 22520830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).