3-chloro-N-methyl-4-[4-[(9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]benzamide

C23H27ClN6O2S — CID 76760521

IUPAC3-chloro-N-methyl-4-[4-[(9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]benzamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)C3CSCCN43)CC2)c(Cl)c1
InChIInChI=1S/C23H27ClN6O2S/c1-25-22(31)16-2-3-19(17(24)11-16)29-6-4-28(5-7-29)13-15-10-18-21(26-12-15)30-8-9-33-14-20(30)23(32)27-18/h2-3,10-12,20H,4-9,13-14H2,1H3,(H,25,31)(H,27,32)
InChIKeyWIXJAUIJSQETNB-UHFFFAOYSA-N
MW487.03 g/mol
LogP2.29
Rot. Bonds4

About 3-chloro-N-methyl-4-[4-[(9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]benzamide

3-chloro-N-methyl-4-[4-[(9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]benzamide (PubChem CID 76760521) has the molecular formula C23H27ClN6O2S and a molecular weight of 487.03 g/mol. Its IUPAC name is 3-chloro-N-methyl-4-[4-[(9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-methyl-4-[4-[(9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]benzamide
PubChem CID76760521
Molecular FormulaC23H27ClN6O2S
Molecular Weight487.03 g/mol
Exact Mass486.16
IUPAC Name3-chloro-N-methyl-4-[4-[(9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]benzamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)C3CSCCN43)CC2)c(Cl)c1
InChIInChI=1S/C23H27ClN6O2S/c1-25-22(31)16-2-3-19(17(24)11-16)29-6-4-28(5-7-29)13-15-10-18-21(26-12-15)30-8-9-33-14-20(30)23(32)27-18/h2-3,10-12,20H,4-9,13-14H2,1H3,(H,25,31)(H,27,32)
InChIKeyWIXJAUIJSQETNB-UHFFFAOYSA-N
XLogP2.29
TPSA80.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.03
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-chloro-N-methyl-4-[4-[(9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]benzamide with MolForge

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Related Compounds

N,3-dimethyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide
CID 46864775
3-chloro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]-N-propan-2-ylbenzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
CID 67144709
N-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide
CID 58324370
4-[4-[[(10R)-9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzonitrile
CID 46864478
N-cyclopropyl-3-methyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide
CID 46864565
3-fluoro-4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide
CID 75236157
tert-butyl 4-[2-methyl-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate;N,3-dimethyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;N,3-dimethyl-4-piperazin-1-ylbenzamide;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
CID 159649330
4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide
CID 76760523
6-[4-[(9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 66774479
3-chloro-N-methyl-4-[4-[(10-methyl-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide
CID 154584530
(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;6-[4-[(9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 67143857
ethyl 4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzoate
CID 58324502

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-4-[4-[(9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]benzamide?
The IUPAC name of 3-chloro-N-methyl-4-[4-[(9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]benzamide (CID 76760521) is 3-chloro-N-methyl-4-[4-[(9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for 3-chloro-N-methyl-4-[4-[(9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]benzamide?
The canonical SMILES for 3-chloro-N-methyl-4-[4-[(9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]benzamide is CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)C3CSCCN43)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-N-methyl-4-[4-[(9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]benzamide?
The InChIKey is WIXJAUIJSQETNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O2S/c1-25-22(31)16-2-3-19(17(24)11-16)29-6-4-28(5-7-29)13-15-10-18-21(26-12-15)30-8-9-33-14-20(30)23(32)27-18/h2-3,10-12,20H,4-9,13-14H2,1H3,(H,25,31)(H,27,32).
What are the key properties of 3-chloro-N-methyl-4-[4-[(9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]benzamide?
3-chloro-N-methyl-4-[4-[(9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]benzamide has a molecular weight of 487.03 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-4-[4-[(9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 76760521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).