5-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one

C23H26N4O3S — CID 112799068

IUPAC5-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
SMILESCc1c(C(=O)N2CCN(c3cccc(O)c3)CC2)sc2nc3n(c(=O)c12)CCCCC3
InChIInChI=1S/C23H26N4O3S/c1-15-19-21(24-18-8-3-2-4-9-27(18)22(19)29)31-20(15)23(30)26-12-10-25(11-13-26)16-6-5-7-17(28)14-16/h5-7,14,28H,2-4,8-13H2,1H3
InChIKeyNVQLBSXHXRHQQM-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.16
Rot. Bonds2

About 5-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one

5-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one (PubChem CID 112799068) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 5-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name5-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
PubChem CID112799068
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name5-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
SMILESCc1c(C(=O)N2CCN(c3cccc(O)c3)CC2)sc2nc3n(c(=O)c12)CCCCC3
InChIInChI=1S/C23H26N4O3S/c1-15-19-21(24-18-8-3-2-4-9-27(18)22(19)29)31-20(15)23(30)26-12-10-25(11-13-26)16-6-5-7-17(28)14-16/h5-7,14,28H,2-4,8-13H2,1H3
InChIKeyNVQLBSXHXRHQQM-UHFFFAOYSA-N
XLogP3.16
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-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

Related Compounds

5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 22520650
4-[4-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55723949
5-(azepane-1-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 22520913
4-methyl-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 46636746
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
4-methyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 55328916
N-[4-(azepan-1-yl)phenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 55382577
N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 47071597
4-methyl-2-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 112794959
5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 120657509
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 26718351
2-methyl-N-[1-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)piperidin-4-yl]benzamide
CID 39510846

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
The IUPAC name of 5-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one (CID 112799068) is 5-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one.
What is the SMILES notation for 5-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
The canonical SMILES for 5-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one is Cc1c(C(=O)N2CCN(c3cccc(O)c3)CC2)sc2nc3n(c(=O)c12)CCCCC3.
What is the InChIKey of 5-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
The InChIKey is NVQLBSXHXRHQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-15-19-21(24-18-8-3-2-4-9-27(18)22(19)29)31-20(15)23(30)26-12-10-25(11-13-26)16-6-5-7-17(28)14-16/h5-7,14,28H,2-4,8-13H2,1H3.
What are the key properties of 5-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
5-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one has a molecular weight of 438.55 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 112799068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).