N-[(4-methoxyphenyl)methyl]-N-methyl-2-[1-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide

C30H26N4O2S — CID 69372114

IUPACN-[(4-methoxyphenyl)methyl]-N-methyl-2-[1-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide
SMILESCOc1ccc(CN(C)C(=O)c2ccccc2Sc2ccc3cnn(C=Cc4ccccn4)c3c2)cc1
InChIInChI=1S/C30H26N4O2S/c1-33(21-22-10-13-25(36-2)14-11-22)30(35)27-8-3-4-9-29(27)37-26-15-12-23-20-32-34(28(23)19-26)18-16-24-7-5-6-17-31-24/h3-20H,21H2,1-2H3
InChIKeyKINDMTOOYIVGQL-UHFFFAOYSA-N
MW506.63 g/mol
LogP6.49
Rot. Bonds8

About N-[(4-methoxyphenyl)methyl]-N-methyl-2-[1-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide

N-[(4-methoxyphenyl)methyl]-N-methyl-2-[1-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide (PubChem CID 69372114) has the molecular formula C30H26N4O2S and a molecular weight of 506.63 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-N-methyl-2-[1-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-N-methyl-2-[1-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide
PubChem CID69372114
Molecular FormulaC30H26N4O2S
Molecular Weight506.63 g/mol
Exact Mass506.18
IUPAC NameN-[(4-methoxyphenyl)methyl]-N-methyl-2-[1-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide
SMILESCOc1ccc(CN(C)C(=O)c2ccccc2Sc2ccc3cnn(C=Cc4ccccn4)c3c2)cc1
InChIInChI=1S/C30H26N4O2S/c1-33(21-22-10-13-25(36-2)14-11-22)30(35)27-8-3-4-9-29(27)37-26-15-12-23-20-32-34(28(23)19-26)18-16-24-7-5-6-17-31-24/h3-20H,21H2,1-2H3
InChIKeyKINDMTOOYIVGQL-UHFFFAOYSA-N
XLogP6.49
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-N-methyl-2-[1-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-N-methyl-2-[1-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide (CID 69372114) is N-[(4-methoxyphenyl)methyl]-N-methyl-2-[1-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-N-methyl-2-[1-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-N-methyl-2-[1-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide is COc1ccc(CN(C)C(=O)c2ccccc2Sc2ccc3cnn(C=Cc4ccccn4)c3c2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-N-methyl-2-[1-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide?
The InChIKey is KINDMTOOYIVGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O2S/c1-33(21-22-10-13-25(36-2)14-11-22)30(35)27-8-3-4-9-29(27)37-26-15-12-23-20-32-34(28(23)19-26)18-16-24-7-5-6-17-31-24/h3-20H,21H2,1-2H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-N-methyl-2-[1-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide?
N-[(4-methoxyphenyl)methyl]-N-methyl-2-[1-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide has a molecular weight of 506.63 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-N-methyl-2-[1-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide is sourced from PubChem (CID 69372114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).