4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl]piperazine-1-carboxylic acid

C24H20F2N6O3S — CID 151482541

IUPAC4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc3c(n2)-c2sc(-c4ncnn4-c4ccc(F)cc4F)cc2CCO3)CC1
InChIInChI=1S/C24H20F2N6O3S/c25-15-1-2-17(16(26)12-15)32-23(27-13-28-32)19-11-14-5-10-35-18-3-4-20(29-21(18)22(14)36-19)30-6-8-31(9-7-30)24(33)34/h1-4,11-13H,5-10H2,(H,33,34)
InChIKeyPMTWBOOWPKUGSQ-UHFFFAOYSA-N
MW510.53 g/mol
LogP4.07
Rot. Bonds3

About 4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl]piperazine-1-carboxylic acid

4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl]piperazine-1-carboxylic acid (PubChem CID 151482541) has the molecular formula C24H20F2N6O3S and a molecular weight of 510.53 g/mol. Its IUPAC name is 4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl]piperazine-1-carboxylic acid
PubChem CID151482541
Molecular FormulaC24H20F2N6O3S
Molecular Weight510.53 g/mol
Exact Mass510.13
IUPAC Name4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc3c(n2)-c2sc(-c4ncnn4-c4ccc(F)cc4F)cc2CCO3)CC1
InChIInChI=1S/C24H20F2N6O3S/c25-15-1-2-17(16(26)12-15)32-23(27-13-28-32)19-11-14-5-10-35-18-3-4-20(29-21(18)22(14)36-19)30-6-8-31(9-7-30)24(33)34/h1-4,11-13H,5-10H2,(H,33,34)
InChIKeyPMTWBOOWPKUGSQ-UHFFFAOYSA-N
XLogP4.07
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl]piperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl]piperazine-1-carboxylic acid (CID 151482541) is 4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2ccc3c(n2)-c2sc(-c4ncnn4-c4ccc(F)cc4F)cc2CCO3)CC1.
What is the InChIKey of 4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl]piperazine-1-carboxylic acid?
The InChIKey is PMTWBOOWPKUGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N6O3S/c25-15-1-2-17(16(26)12-15)32-23(27-13-28-32)19-11-14-5-10-35-18-3-4-20(29-21(18)22(14)36-19)30-6-8-31(9-7-30)24(33)34/h1-4,11-13H,5-10H2,(H,33,34).
What are the key properties of 4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl]piperazine-1-carboxylic acid?
4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl]piperazine-1-carboxylic acid has a molecular weight of 510.53 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 151482541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).