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

C30H27N5O3S — CID 148893009

IUPAC4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[2-(1,3-thiazol-2-yl)acetyl]phenyl]indazol-5-yl]benzamide
SMILESO=C(Cc1nccs1)c1ccc(-n2ncc3cc(NC(=O)c4ccc(N5CCC(O)CC5)cc4)ccc32)cc1
InChIInChI=1S/C30H27N5O3S/c36-26-11-14-34(15-12-26)24-6-3-21(4-7-24)30(38)33-23-5-10-27-22(17-23)19-32-35(27)25-8-1-20(2-9-25)28(37)18-29-31-13-16-39-29/h1-10,13,16-17,19,26,36H,11-12,14-15,18H2,(H,33,38)
InChIKeyPFHQHDNCULEMNT-UHFFFAOYSA-N
MW537.65 g/mol
LogP5.12
Rot. Bonds7

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

4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[2-(1,3-thiazol-2-yl)acetyl]phenyl]indazol-5-yl]benzamide (PubChem CID 148893009) has the molecular formula C30H27N5O3S and a molecular weight of 537.65 g/mol. Its IUPAC name is 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[2-(1,3-thiazol-2-yl)acetyl]phenyl]indazol-5-yl]benzamide.

Molecular Properties

Compound Name4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[2-(1,3-thiazol-2-yl)acetyl]phenyl]indazol-5-yl]benzamide
PubChem CID148893009
Molecular FormulaC30H27N5O3S
Molecular Weight537.65 g/mol
Exact Mass537.18
IUPAC Name4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[2-(1,3-thiazol-2-yl)acetyl]phenyl]indazol-5-yl]benzamide
SMILESO=C(Cc1nccs1)c1ccc(-n2ncc3cc(NC(=O)c4ccc(N5CCC(O)CC5)cc4)ccc32)cc1
InChIInChI=1S/C30H27N5O3S/c36-26-11-14-34(15-12-26)24-6-3-21(4-7-24)30(38)33-23-5-10-27-22(17-23)19-32-35(27)25-8-1-20(2-9-25)28(37)18-29-31-13-16-39-29/h1-10,13,16-17,19,26,36H,11-12,14-15,18H2,(H,33,38)
InChIKeyPFHQHDNCULEMNT-UHFFFAOYSA-N
XLogP5.12
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.65
LogP ≤ 55.12
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-(1,3-thiazol-2-yl)acetyl]phenyl]indazol-5-yl]benzamide?
The IUPAC name of 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[2-(1,3-thiazol-2-yl)acetyl]phenyl]indazol-5-yl]benzamide (CID 148893009) is 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[2-(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-(1,3-thiazol-2-yl)acetyl]phenyl]indazol-5-yl]benzamide?
The canonical SMILES for 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[2-(1,3-thiazol-2-yl)acetyl]phenyl]indazol-5-yl]benzamide is O=C(Cc1nccs1)c1ccc(-n2ncc3cc(NC(=O)c4ccc(N5CCC(O)CC5)cc4)ccc32)cc1.
What is the InChIKey of 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[2-(1,3-thiazol-2-yl)acetyl]phenyl]indazol-5-yl]benzamide?
The InChIKey is PFHQHDNCULEMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O3S/c36-26-11-14-34(15-12-26)24-6-3-21(4-7-24)30(38)33-23-5-10-27-22(17-23)19-32-35(27)25-8-1-20(2-9-25)28(37)18-29-31-13-16-39-29/h1-10,13,16-17,19,26,36H,11-12,14-15,18H2,(H,33,38).
What are the key properties of 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[2-(1,3-thiazol-2-yl)acetyl]phenyl]indazol-5-yl]benzamide?
4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[2-(1,3-thiazol-2-yl)acetyl]phenyl]indazol-5-yl]benzamide has a molecular weight of 537.65 g/mol, XLogP of 5.12, 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-(1,3-thiazol-2-yl)acetyl]phenyl]indazol-5-yl]benzamide is sourced from PubChem (CID 148893009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).