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

C21H17ClN4O2S — CID 4178688

IUPAC10-[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
SMILESO=C(c1cccn2c(=O)c3sccc3nc12)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H17ClN4O2S/c22-14-3-5-15(6-4-14)24-9-11-25(12-10-24)20(27)16-2-1-8-26-19(16)23-17-7-13-29-18(17)21(26)28/h1-8,13H,9-12H2
InChIKeyQIUBYRNZRCLNGN-UHFFFAOYSA-N
MW424.91 g/mol
LogP3.53
Rot. Bonds2

About 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

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 (PubChem CID 4178688) has the molecular formula C21H17ClN4O2S and a molecular weight of 424.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-[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
PubChem CID4178688
Molecular FormulaC21H17ClN4O2S
Molecular Weight424.91 g/mol
Exact Mass424.08
IUPAC Name10-[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
SMILESO=C(c1cccn2c(=O)c3sccc3nc12)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H17ClN4O2S/c22-14-3-5-15(6-4-14)24-9-11-25(12-10-24)20(27)16-2-1-8-26-19(16)23-17-7-13-29-18(17)21(26)28/h1-8,13H,9-12H2
InChIKeyQIUBYRNZRCLNGN-UHFFFAOYSA-N
XLogP3.53
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
6-(4-phenylpiperazine-1-carbonyl)pyrido[2,1-b]quinazolin-11-one
CID 3304664
6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]pyrido[2,1-b]quinazolin-11-one
CID 3454528
2-chloro-6-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyrido[2,1-b]quinazolin-11-one
CID 4642113
1-(2-chloro-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)piperidine-4-carboxamide
CID 5094742
6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrido[2,1-b]quinazolin-11-one
CID 5083148
6-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)pyrido[2,1-b]quinazolin-11-one
CID 5083314
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
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one
CID 46252904
(3-bromothiophen-2-yl)-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 60790381
2-chloro-11-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]pyrido[2,1-b]quinazoline-6-carboxamide
CID 3243133
[4-(4-chlorophenyl)piperazin-1-yl]-(4,5-dimethylthiophen-3-yl)methanone
CID 1247359

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(c1cccn2c(=O)c3sccc3nc12)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is QIUBYRNZRCLNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S/c22-14-3-5-15(6-4-14)24-9-11-25(12-10-24)20(27)16-2-1-8-26-19(16)23-17-7-13-29-18(17)21(26)28/h1-8,13H,9-12H2.
What are the key properties of 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?
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 has a molecular weight of 424.91 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4178688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).