2-(4-chlorophenyl)-3-(ethylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one

C25H31ClN6OS — CID 162667716

IUPAC2-(4-chlorophenyl)-3-(ethylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one
SMILESCCNCC(C(=O)N1CCN(c2ncnc3sc4c(c23)CCN(C)C4)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C25H31ClN6OS/c1-3-27-14-20(17-4-6-18(26)7-5-17)25(33)32-12-10-31(11-13-32)23-22-19-8-9-30(2)15-21(19)34-24(22)29-16-28-23/h4-7,16,20,27H,3,8-15H2,1-2H3
InChIKeyJQNQAIPGNIYBIG-UHFFFAOYSA-N
MW499.08 g/mol
LogP3.37
Rot. Bonds6

About 2-(4-chlorophenyl)-3-(ethylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one

2-(4-chlorophenyl)-3-(ethylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one (PubChem CID 162667716) has the molecular formula C25H31ClN6OS and a molecular weight of 499.08 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(ethylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(ethylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one
PubChem CID162667716
Molecular FormulaC25H31ClN6OS
Molecular Weight499.08 g/mol
Exact Mass498.20
IUPAC Name2-(4-chlorophenyl)-3-(ethylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one
SMILESCCNCC(C(=O)N1CCN(c2ncnc3sc4c(c23)CCN(C)C4)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C25H31ClN6OS/c1-3-27-14-20(17-4-6-18(26)7-5-17)25(33)32-12-10-31(11-13-32)23-22-19-8-9-30(2)15-21(19)34-24(22)29-16-28-23/h4-7,16,20,27H,3,8-15H2,1-2H3
InChIKeyJQNQAIPGNIYBIG-UHFFFAOYSA-N
XLogP3.37
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.08
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-chlorophenyl)-3-(ethylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one
CID 162660011
2-(4-chlorophenyl)-3-(cyclopentylamino)-1-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]propan-1-one
CID 162656677
2-(4-chlorophenyl)-3-(2,2-dimethylpropylamino)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 58458289
(2S)-2-(4-chlorophenyl)-3-(2,2-dimethylpropylamino)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 67339234
(2S)-2-(4-chlorophenyl)-1-[4-(7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 165013010
ethyl 3-[[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]propanoate
CID 155410796
2-(4-chlorophenyl)-3-(2-fluoroethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 87076728
5-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 166879711
11-(3-methylbutyl)-3-(4-methylpiperazin-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
CID 91916139
ethyl 4-[4-(4-chlorophenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]piperazine-1-carboxylate
CID 2017144
(2S)-3-(ethylamino)-2-(4-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 67340147
4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;oxalic acid
CID 2829832

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(ethylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenyl)-3-(ethylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one (CID 162667716) is 2-(4-chlorophenyl)-3-(ethylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(ethylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-(ethylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one is CCNCC(C(=O)N1CCN(c2ncnc3sc4c(c23)CCN(C)C4)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(ethylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one?
The InChIKey is JQNQAIPGNIYBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6OS/c1-3-27-14-20(17-4-6-18(26)7-5-17)25(33)32-12-10-31(11-13-32)23-22-19-8-9-30(2)15-21(19)34-24(22)29-16-28-23/h4-7,16,20,27H,3,8-15H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-3-(ethylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one?
2-(4-chlorophenyl)-3-(ethylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one has a molecular weight of 499.08 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(ethylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 162667716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).