10-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one

C23H22N4O2S — CID 15994215

IUPAC10-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one
SMILESCc1ccc(C)c(N2CCN(C(=O)c3cccn4c(=O)c5sccc5nc34)CC2)c1
InChIInChI=1S/C23H22N4O2S/c1-15-5-6-16(2)19(14-15)25-9-11-26(12-10-25)22(28)17-4-3-8-27-21(17)24-18-7-13-30-20(18)23(27)29/h3-8,13-14H,9-12H2,1-2H3
InChIKeySKTBNTFBPSOUNU-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.49
Rot. Bonds2

About 10-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one

10-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one (PubChem CID 15994215) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 10-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one.

Molecular Properties

Compound Name10-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one
PubChem CID15994215
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name10-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one
SMILESCc1ccc(C)c(N2CCN(C(=O)c3cccn4c(=O)c5sccc5nc34)CC2)c1
InChIInChI=1S/C23H22N4O2S/c1-15-5-6-16(2)19(14-15)25-9-11-26(12-10-25)22(28)17-4-3-8-27-21(17)24-18-7-13-30-20(18)23(27)29/h3-8,13-14H,9-12H2,1-2H3
InChIKeySKTBNTFBPSOUNU-UHFFFAOYSA-N
XLogP3.49
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

10-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one
CID 4178688
6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]pyrido[2,1-b]quinazolin-11-one
CID 3454528
6-(4-phenylpiperazine-1-carbonyl)pyrido[2,1-b]quinazolin-11-one
CID 3304664
N-benzyl-N-methyl-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide
CID 5152608
2-oxo-N-(thiophen-2-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide
CID 3374252
6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrido[2,1-b]quinazolin-11-one
CID 5083148
[4-(2,5-dimethylphenyl)piperazin-1-yl]-imidazo[1,2-a]pyridin-2-ylmethanone
CID 87051259
6-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)pyrido[2,1-b]quinazolin-11-one
CID 5083314
[4-(2,5-dimethylphenyl)piperazin-1-yl]-(2-methyl-4-phenyl-1,3-oxazol-5-yl)methanone
CID 71511296
[6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 5228625
[4-(2-methylphenyl)piperazin-1-yl]-(6-methyl-2-thiophen-3-ylquinolin-4-yl)methanone
CID 42749891
(5-chloro-2-methoxyphenyl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 71822598

Frequently Asked Questions

What is the IUPAC name of 10-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one?
The IUPAC name of 10-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one (CID 15994215) is 10-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one.
What is the SMILES notation for 10-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one?
The canonical SMILES for 10-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one is Cc1ccc(C)c(N2CCN(C(=O)c3cccn4c(=O)c5sccc5nc34)CC2)c1.
What is the InChIKey of 10-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one?
The InChIKey is SKTBNTFBPSOUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-15-5-6-16(2)19(14-15)25-9-11-26(12-10-25)22(28)17-4-3-8-27-21(17)24-18-7-13-30-20(18)23(27)29/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 10-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one?
10-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one has a molecular weight of 418.52 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one is sourced from PubChem (CID 15994215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).