N-[(1-hydroxycyclohexyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide

C28H28N4O2S — CID 134150919

IUPACN-[(1-hydroxycyclohexyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESO=C(NCC1(O)CCCCC1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C28H28N4O2S/c33-27(30-19-28(34)15-5-1-6-16-28)23-9-2-3-10-26(23)35-21-12-13-22-24(31-32-25(22)18-21)14-11-20-8-4-7-17-29-20/h2-4,7-14,17-18,34H,1,5-6,15-16,19H2,(H,30,33)(H,31,32)/b14-11+
InChIKeyAIIUNMOZCFYBLP-SDNWHVSQSA-N
MW484.63 g/mol
LogP5.70
Rot. Bonds7

About N-[(1-hydroxycyclohexyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide

N-[(1-hydroxycyclohexyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (PubChem CID 134150919) has the molecular formula C28H28N4O2S and a molecular weight of 484.63 g/mol. Its IUPAC name is N-[(1-hydroxycyclohexyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

Molecular Properties

Compound NameN-[(1-hydroxycyclohexyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
PubChem CID134150919
Molecular FormulaC28H28N4O2S
Molecular Weight484.63 g/mol
Exact Mass484.19
IUPAC NameN-[(1-hydroxycyclohexyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESO=C(NCC1(O)CCCCC1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C28H28N4O2S/c33-27(30-19-28(34)15-5-1-6-16-28)23-9-2-3-10-26(23)35-21-12-13-22-24(31-32-25(22)18-21)14-11-20-8-4-7-17-29-20/h2-4,7-14,17-18,34H,1,5-6,15-16,19H2,(H,30,33)(H,31,32)/b14-11+
InChIKeyAIIUNMOZCFYBLP-SDNWHVSQSA-N
XLogP5.70
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxycyclohexyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The IUPAC name of N-[(1-hydroxycyclohexyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (CID 134150919) is N-[(1-hydroxycyclohexyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.
What is the SMILES notation for N-[(1-hydroxycyclohexyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The canonical SMILES for N-[(1-hydroxycyclohexyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is O=C(NCC1(O)CCCCC1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.
What is the InChIKey of N-[(1-hydroxycyclohexyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The InChIKey is AIIUNMOZCFYBLP-SDNWHVSQSA-N. The full InChI is InChI=1S/C28H28N4O2S/c33-27(30-19-28(34)15-5-1-6-16-28)23-9-2-3-10-26(23)35-21-12-13-22-24(31-32-25(22)18-21)14-11-20-8-4-7-17-29-20/h2-4,7-14,17-18,34H,1,5-6,15-16,19H2,(H,30,33)(H,31,32)/b14-11+.
What are the key properties of N-[(1-hydroxycyclohexyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
N-[(1-hydroxycyclohexyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide has a molecular weight of 484.63 g/mol, XLogP of 5.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxycyclohexyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is sourced from PubChem (CID 134150919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).