4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]indazol-5-yl]benzamide

C31H29N5O3S — CID 152835272

IUPAC4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]indazol-5-yl]benzamide
SMILESCc1csc(CC(=O)c2ccc(-n3ncc4cc(NC(=O)c5ccc(N6CCC(O)CC6)cc5)ccc43)cc2)n1
InChIInChI=1S/C31H29N5O3S/c1-20-19-40-30(33-20)17-29(38)21-2-9-26(10-3-21)36-28-11-6-24(16-23(28)18-32-36)34-31(39)22-4-7-25(8-5-22)35-14-12-27(37)13-15-35/h2-11,16,18-19,27,37H,12-15,17H2,1H3,(H,34,39)
InChIKeySXEYXVCZVOZPER-UHFFFAOYSA-N
MW551.67 g/mol
LogP5.43
Rot. Bonds7

About 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]indazol-5-yl]benzamide

4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]indazol-5-yl]benzamide (PubChem CID 152835272) has the molecular formula C31H29N5O3S and a molecular weight of 551.67 g/mol. Its IUPAC name is 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]indazol-5-yl]benzamide.

Molecular Properties

Compound Name4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]indazol-5-yl]benzamide
PubChem CID152835272
Molecular FormulaC31H29N5O3S
Molecular Weight551.67 g/mol
Exact Mass551.20
IUPAC Name4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]indazol-5-yl]benzamide
SMILESCc1csc(CC(=O)c2ccc(-n3ncc4cc(NC(=O)c5ccc(N6CCC(O)CC6)cc5)ccc43)cc2)n1
InChIInChI=1S/C31H29N5O3S/c1-20-19-40-30(33-20)17-29(38)21-2-9-26(10-3-21)36-28-11-6-24(16-23(28)18-32-36)34-31(39)22-4-7-25(8-5-22)35-14-12-27(37)13-15-35/h2-11,16,18-19,27,37H,12-15,17H2,1H3,(H,34,39)
InChIKeySXEYXVCZVOZPER-UHFFFAOYSA-N
XLogP5.43
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.67
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]indazol-5-yl]benzamide?
The IUPAC name of 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]indazol-5-yl]benzamide (CID 152835272) is 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]indazol-5-yl]benzamide.
What is the SMILES notation for 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]indazol-5-yl]benzamide?
The canonical SMILES for 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]indazol-5-yl]benzamide is Cc1csc(CC(=O)c2ccc(-n3ncc4cc(NC(=O)c5ccc(N6CCC(O)CC6)cc5)ccc43)cc2)n1.
What is the InChIKey of 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]indazol-5-yl]benzamide?
The InChIKey is SXEYXVCZVOZPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O3S/c1-20-19-40-30(33-20)17-29(38)21-2-9-26(10-3-21)36-28-11-6-24(16-23(28)18-32-36)34-31(39)22-4-7-25(8-5-22)35-14-12-27(37)13-15-35/h2-11,16,18-19,27,37H,12-15,17H2,1H3,(H,34,39).
What are the key properties of 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]indazol-5-yl]benzamide?
4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]indazol-5-yl]benzamide has a molecular weight of 551.67 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]indazol-5-yl]benzamide is sourced from PubChem (CID 152835272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).