11-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-thia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C20H17ClN4O2S — CID 71231687

IUPAC11-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-thia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESO=C(c1cc2[nH]c(=O)c3sccc3n2c1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H17ClN4O2S/c21-14-1-3-15(4-2-14)23-6-8-24(9-7-23)20(27)13-11-17-22-19(26)18-16(5-10-28-18)25(17)12-13/h1-5,10-12H,6-9H2,(H,22,26)
InChIKeyLYVGGBQXCAFXNI-UHFFFAOYSA-N
MW412.90 g/mol
LogP3.46
Rot. Bonds2

About 11-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-thia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

11-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-thia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 71231687) has the molecular formula C20H17ClN4O2S and a molecular weight of 412.90 g/mol. Its IUPAC name is 11-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-thia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name11-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-thia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID71231687
Molecular FormulaC20H17ClN4O2S
Molecular Weight412.90 g/mol
Exact Mass412.08
IUPAC Name11-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-thia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESO=C(c1cc2[nH]c(=O)c3sccc3n2c1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H17ClN4O2S/c21-14-1-3-15(4-2-14)23-6-8-24(9-7-23)20(27)13-11-17-22-19(26)18-16(5-10-28-18)25(17)12-13/h1-5,10-12H,6-9H2,(H,22,26)
InChIKeyLYVGGBQXCAFXNI-UHFFFAOYSA-N
XLogP3.46
TPSA60.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-thia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-thia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The IUPAC name of 11-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-thia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 71231687) is 11-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-thia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.
What is the SMILES notation for 11-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-thia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The canonical SMILES for 11-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-thia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is O=C(c1cc2[nH]c(=O)c3sccc3n2c1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 11-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-thia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is LYVGGBQXCAFXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2S/c21-14-1-3-15(4-2-14)23-6-8-24(9-7-23)20(27)13-11-17-22-19(26)18-16(5-10-28-18)25(17)12-13/h1-5,10-12H,6-9H2,(H,22,26).
What are the key properties of 11-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-thia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
11-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-thia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 412.90 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-thia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 71231687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).