4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxamide

C22H25N9OS — CID 24888436

IUPAC4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxamide
SMILESCC(C)N1CCN(c2ccc(Nc3ncc(-c4csc(C(N)=O)n4)n4ncnc34)cc2)CC1
InChIInChI=1S/C22H25N9OS/c1-14(2)29-7-9-30(10-8-29)16-5-3-15(4-6-16)27-20-21-25-13-26-31(21)18(11-24-20)17-12-33-22(28-17)19(23)32/h3-6,11-14H,7-10H2,1-2H3,(H2,23,32)(H,24,27)
InChIKeyJQWATXZJZVGVRZ-UHFFFAOYSA-N
MW463.57 g/mol
LogP2.62
Rot. Bonds6

About 4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxamide

4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxamide (PubChem CID 24888436) has the molecular formula C22H25N9OS and a molecular weight of 463.57 g/mol. Its IUPAC name is 4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxamide
PubChem CID24888436
Molecular FormulaC22H25N9OS
Molecular Weight463.57 g/mol
Exact Mass463.19
IUPAC Name4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxamide
SMILESCC(C)N1CCN(c2ccc(Nc3ncc(-c4csc(C(N)=O)n4)n4ncnc34)cc2)CC1
InChIInChI=1S/C22H25N9OS/c1-14(2)29-7-9-30(10-8-29)16-5-3-15(4-6-16)27-20-21-25-13-26-31(21)18(11-24-20)17-12-33-22(28-17)19(23)32/h3-6,11-14H,7-10H2,1-2H3,(H2,23,32)(H,24,27)
InChIKeyJQWATXZJZVGVRZ-UHFFFAOYSA-N
XLogP2.62
TPSA117.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxamide (CID 24888436) is 4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxamide is CC(C)N1CCN(c2ccc(Nc3ncc(-c4csc(C(N)=O)n4)n4ncnc34)cc2)CC1.
What is the InChIKey of 4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxamide?
The InChIKey is JQWATXZJZVGVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9OS/c1-14(2)29-7-9-30(10-8-29)16-5-3-15(4-6-16)27-20-21-25-13-26-31(21)18(11-24-20)17-12-33-22(28-17)19(23)32/h3-6,11-14H,7-10H2,1-2H3,(H2,23,32)(H,24,27).
What are the key properties of 4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxamide?
4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 463.57 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 24888436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).