2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]acetamide

C26H29N7O2S — CID 162662660

IUPAC2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]acetamide
SMILESCc1nc(NC(=O)CN2CCN(CCO)CC2)sc1-c1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C26H29N7O2S/c1-18-25(36-26(28-18)29-24(35)17-33-12-10-32(11-13-33)14-15-34)19-5-7-21-22(30-31-23(21)16-19)8-6-20-4-2-3-9-27-20/h2-9,16,34H,10-15,17H2,1H3,(H,30,31)(H,28,29,35)/b8-6+
InChIKeyGZRIFGXQGZIBPO-SOFGYWHQSA-N
MW503.63 g/mol
LogP3.11
Rot. Bonds8

About 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]acetamide

2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]acetamide (PubChem CID 162662660) has the molecular formula C26H29N7O2S and a molecular weight of 503.63 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]acetamide
PubChem CID162662660
Molecular FormulaC26H29N7O2S
Molecular Weight503.63 g/mol
Exact Mass503.21
IUPAC Name2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]acetamide
SMILESCc1nc(NC(=O)CN2CCN(CCO)CC2)sc1-c1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C26H29N7O2S/c1-18-25(36-26(28-18)29-24(35)17-33-12-10-32(11-13-33)14-15-34)19-5-7-21-22(30-31-23(21)16-19)8-6-20-4-2-3-9-27-20/h2-9,16,34H,10-15,17H2,1H3,(H,30,31)(H,28,29,35)/b8-6+
InChIKeyGZRIFGXQGZIBPO-SOFGYWHQSA-N
XLogP3.11
TPSA110.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]acetamide (CID 162662660) is 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]acetamide is Cc1nc(NC(=O)CN2CCN(CCO)CC2)sc1-c1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.
What is the InChIKey of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is GZRIFGXQGZIBPO-SOFGYWHQSA-N. The full InChI is InChI=1S/C26H29N7O2S/c1-18-25(36-26(28-18)29-24(35)17-33-12-10-32(11-13-33)14-15-34)19-5-7-21-22(30-31-23(21)16-19)8-6-20-4-2-3-9-27-20/h2-9,16,34H,10-15,17H2,1H3,(H,30,31)(H,28,29,35)/b8-6+.
What are the key properties of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]acetamide?
2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 503.63 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 162662660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).