N-methyl-2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide

C27H26N4O2S — CID 73312181

IUPACN-methyl-2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide
SMILESCNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)nn(C3CCCCO3)c2c1
InChIInChI=1S/C27H26N4O2S/c1-28-27(32)22-9-2-3-10-25(22)34-20-13-14-21-23(15-12-19-8-4-6-16-29-19)30-31(24(21)18-20)26-11-5-7-17-33-26/h2-4,6,8-10,12-16,18,26H,5,7,11,17H2,1H3,(H,28,32)
InChIKeyICISLZFPVJBDJL-UHFFFAOYSA-N
MW470.60 g/mol
LogP5.81
Rot. Bonds6

About N-methyl-2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide

N-methyl-2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide (PubChem CID 73312181) has the molecular formula C27H26N4O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is N-methyl-2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide.

Molecular Properties

Compound NameN-methyl-2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide
PubChem CID73312181
Molecular FormulaC27H26N4O2S
Molecular Weight470.60 g/mol
Exact Mass470.18
IUPAC NameN-methyl-2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide
SMILESCNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)nn(C3CCCCO3)c2c1
InChIInChI=1S/C27H26N4O2S/c1-28-27(32)22-9-2-3-10-25(22)34-20-13-14-21-23(15-12-19-8-4-6-16-29-19)30-31(24(21)18-20)26-11-5-7-17-33-26/h2-4,6,8-10,12-16,18,26H,5,7,11,17H2,1H3,(H,28,32)
InChIKeyICISLZFPVJBDJL-UHFFFAOYSA-N
XLogP5.81
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide?
The IUPAC name of N-methyl-2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide (CID 73312181) is N-methyl-2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide.
What is the SMILES notation for N-methyl-2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide?
The canonical SMILES for N-methyl-2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide is CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)nn(C3CCCCO3)c2c1.
What is the InChIKey of N-methyl-2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide?
The InChIKey is ICISLZFPVJBDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2S/c1-28-27(32)22-9-2-3-10-25(22)34-20-13-14-21-23(15-12-19-8-4-6-16-29-19)30-31(24(21)18-20)26-11-5-7-17-33-26/h2-4,6,8-10,12-16,18,26H,5,7,11,17H2,1H3,(H,28,32).
What are the key properties of N-methyl-2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide?
N-methyl-2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide has a molecular weight of 470.60 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide is sourced from PubChem (CID 73312181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).