methyl 4-[4-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]phenyl]-1-methylindazole-6-carboxylate

C26H23N5O3S — CID 169223205

IUPACmethyl 4-[4-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]phenyl]-1-methylindazole-6-carboxylate
SMILESC#Cc1nc(C(=O)N2CCN(c3ccc(-c4cc(C(=O)OC)cc5c4cnn5C)cc3)CC2)cs1
InChIInChI=1S/C26H23N5O3S/c1-4-24-28-22(16-35-24)25(32)31-11-9-30(10-12-31)19-7-5-17(6-8-19)20-13-18(26(33)34-3)14-23-21(20)15-27-29(23)2/h1,5-8,13-16H,9-12H2,2-3H3
InChIKeyCOFCJJKIQGVPTP-UHFFFAOYSA-N
MW485.57 g/mol
LogP3.43
Rot. Bonds4

About methyl 4-[4-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]phenyl]-1-methylindazole-6-carboxylate

methyl 4-[4-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]phenyl]-1-methylindazole-6-carboxylate (PubChem CID 169223205) has the molecular formula C26H23N5O3S and a molecular weight of 485.57 g/mol. Its IUPAC name is methyl 4-[4-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]phenyl]-1-methylindazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]phenyl]-1-methylindazole-6-carboxylate
PubChem CID169223205
Molecular FormulaC26H23N5O3S
Molecular Weight485.57 g/mol
Exact Mass485.15
IUPAC Namemethyl 4-[4-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]phenyl]-1-methylindazole-6-carboxylate
SMILESC#Cc1nc(C(=O)N2CCN(c3ccc(-c4cc(C(=O)OC)cc5c4cnn5C)cc3)CC2)cs1
InChIInChI=1S/C26H23N5O3S/c1-4-24-28-22(16-35-24)25(32)31-11-9-30(10-12-31)19-7-5-17(6-8-19)20-13-18(26(33)34-3)14-23-21(20)15-27-29(23)2/h1,5-8,13-16H,9-12H2,2-3H3
InChIKeyCOFCJJKIQGVPTP-UHFFFAOYSA-N
XLogP3.43
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]phenyl]-1-methylindazole-6-carboxylate?
The IUPAC name of methyl 4-[4-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]phenyl]-1-methylindazole-6-carboxylate (CID 169223205) is methyl 4-[4-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]phenyl]-1-methylindazole-6-carboxylate.
What is the SMILES notation for methyl 4-[4-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]phenyl]-1-methylindazole-6-carboxylate?
The canonical SMILES for methyl 4-[4-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]phenyl]-1-methylindazole-6-carboxylate is C#Cc1nc(C(=O)N2CCN(c3ccc(-c4cc(C(=O)OC)cc5c4cnn5C)cc3)CC2)cs1.
What is the InChIKey of methyl 4-[4-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]phenyl]-1-methylindazole-6-carboxylate?
The InChIKey is COFCJJKIQGVPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3S/c1-4-24-28-22(16-35-24)25(32)31-11-9-30(10-12-31)19-7-5-17(6-8-19)20-13-18(26(33)34-3)14-23-21(20)15-27-29(23)2/h1,5-8,13-16H,9-12H2,2-3H3.
What are the key properties of methyl 4-[4-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]phenyl]-1-methylindazole-6-carboxylate?
methyl 4-[4-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]phenyl]-1-methylindazole-6-carboxylate has a molecular weight of 485.57 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]phenyl]-1-methylindazole-6-carboxylate is sourced from PubChem (CID 169223205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).