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

C23H20N4O3S — CID 4168621

IUPAC5-[4-(4-acetylphenyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc4c(=O)n5ccccc5nc4s3)CC2)cc1
InChIInChI=1S/C23H20N4O3S/c1-15(28)16-5-7-17(8-6-16)25-10-12-26(13-11-25)23(30)19-14-18-21(31-19)24-20-4-2-3-9-27(20)22(18)29/h2-9,14H,10-13H2,1H3
InChIKeyUOSSNZWWKCWXNS-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.07
Rot. Bonds3

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

5-[4-(4-acetylphenyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (PubChem CID 4168621) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 5-[4-(4-acetylphenyl)piperazine-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 Name5-[4-(4-acetylphenyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
PubChem CID4168621
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name5-[4-(4-acetylphenyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc4c(=O)n5ccccc5nc4s3)CC2)cc1
InChIInChI=1S/C23H20N4O3S/c1-15(28)16-5-7-17(8-6-16)25-10-12-26(13-11-25)23(30)19-14-18-21(31-19)24-20-4-2-3-9-27(20)22(18)29/h2-9,14H,10-13H2,1H3
InChIKeyUOSSNZWWKCWXNS-UHFFFAOYSA-N
XLogP3.07
TPSA74.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 2332720
ethyl 4-(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperazine-1-carboxylate
CID 2158358
5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 2333179
N-(3-acetylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 2053952
1-[4-[4-(4-chlorothieno[3,2-c]quinoline-2-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 46256111
1-[4-[4-(2-bromo-1,3-thiazole-5-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 167770167
N-methyl-2-oxo-N-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 866567
10-methyl-5-(pyrrolidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 866629
1-[4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 6733703
1-[4-[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 1245042
N-benzhydryl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 2158393
N-naphthalen-1-yl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 2158404

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-acetylphenyl)piperazine-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 5-[4-(4-acetylphenyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (CID 4168621) is 5-[4-(4-acetylphenyl)piperazine-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 5-[4-(4-acetylphenyl)piperazine-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 5-[4-(4-acetylphenyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is CC(=O)c1ccc(N2CCN(C(=O)c3cc4c(=O)n5ccccc5nc4s3)CC2)cc1.
What is the InChIKey of 5-[4-(4-acetylphenyl)piperazine-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 UOSSNZWWKCWXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-15(28)16-5-7-17(8-6-16)25-10-12-26(13-11-25)23(30)19-14-18-21(31-19)24-20-4-2-3-9-27(20)22(18)29/h2-9,14H,10-13H2,1H3.
What are the key properties of 5-[4-(4-acetylphenyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
5-[4-(4-acetylphenyl)piperazine-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 432.51 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-acetylphenyl)piperazine-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 4168621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).