4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2-[2-(methylamino)ethyl]piperazine-2-carbaldehyde

C24H24ClF2N5O2S — CID 156520528

IUPAC4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2-[2-(methylamino)ethyl]piperazine-2-carbaldehyde
SMILESCNCCC1(C=O)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)SCC3)CCN1
InChIInChI=1S/C24H24ClF2N5O2S/c1-28-5-4-24(13-33)12-31(7-6-29-24)22-16-11-17(25)19(15-3-2-14(26)10-18(15)27)21-20(16)32(8-9-35-21)23(34)30-22/h2-3,10-11,13,28-29H,4-9,12H2,1H3
InChIKeyWSQSQIVMGTZMFN-UHFFFAOYSA-N
MW520.01 g/mol
LogP3.06
Rot. Bonds6

About 4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2-[2-(methylamino)ethyl]piperazine-2-carbaldehyde

4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2-[2-(methylamino)ethyl]piperazine-2-carbaldehyde (PubChem CID 156520528) has the molecular formula C24H24ClF2N5O2S and a molecular weight of 520.01 g/mol. Its IUPAC name is 4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2-[2-(methylamino)ethyl]piperazine-2-carbaldehyde.

Molecular Properties

Compound Name4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2-[2-(methylamino)ethyl]piperazine-2-carbaldehyde
PubChem CID156520528
Molecular FormulaC24H24ClF2N5O2S
Molecular Weight520.01 g/mol
Exact Mass519.13
IUPAC Name4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2-[2-(methylamino)ethyl]piperazine-2-carbaldehyde
SMILESCNCCC1(C=O)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)SCC3)CCN1
InChIInChI=1S/C24H24ClF2N5O2S/c1-28-5-4-24(13-33)12-31(7-6-29-24)22-16-11-17(25)19(15-3-2-14(26)10-18(15)27)21-20(16)32(8-9-35-21)23(34)30-22/h2-3,10-11,13,28-29H,4-9,12H2,1H3
InChIKeyWSQSQIVMGTZMFN-UHFFFAOYSA-N
XLogP3.06
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.01
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2-[2-(methylamino)ethyl]piperazine-2-carbaldehyde?
The IUPAC name of 4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2-[2-(methylamino)ethyl]piperazine-2-carbaldehyde (CID 156520528) is 4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2-[2-(methylamino)ethyl]piperazine-2-carbaldehyde.
What is the SMILES notation for 4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2-[2-(methylamino)ethyl]piperazine-2-carbaldehyde?
The canonical SMILES for 4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2-[2-(methylamino)ethyl]piperazine-2-carbaldehyde is CNCCC1(C=O)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)SCC3)CCN1.
What is the InChIKey of 4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2-[2-(methylamino)ethyl]piperazine-2-carbaldehyde?
The InChIKey is WSQSQIVMGTZMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF2N5O2S/c1-28-5-4-24(13-33)12-31(7-6-29-24)22-16-11-17(25)19(15-3-2-14(26)10-18(15)27)21-20(16)32(8-9-35-21)23(34)30-22/h2-3,10-11,13,28-29H,4-9,12H2,1H3.
What are the key properties of 4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2-[2-(methylamino)ethyl]piperazine-2-carbaldehyde?
4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2-[2-(methylamino)ethyl]piperazine-2-carbaldehyde has a molecular weight of 520.01 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2-[2-(methylamino)ethyl]piperazine-2-carbaldehyde is sourced from PubChem (CID 156520528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).