4-[8-[4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide

C24H26N8OS — CID 24888611

IUPAC4-[8-[4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide
SMILESNC(=O)c1cc(-c2cnc(Nc3ccc(N4CCN(CC5CC5)CC4)cc3)c3ncnn23)cs1
InChIInChI=1S/C24H26N8OS/c25-22(33)21-11-17(14-34-21)20-12-26-23(24-27-15-28-32(20)24)29-18-3-5-19(6-4-18)31-9-7-30(8-10-31)13-16-1-2-16/h3-6,11-12,14-16H,1-2,7-10,13H2,(H2,25,33)(H,26,29)
InChIKeyCEQGCMHVEDNLEF-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.23
Rot. Bonds7

About 4-[8-[4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide

4-[8-[4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide (PubChem CID 24888611) has the molecular formula C24H26N8OS and a molecular weight of 474.59 g/mol. Its IUPAC name is 4-[8-[4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[8-[4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide
PubChem CID24888611
Molecular FormulaC24H26N8OS
Molecular Weight474.59 g/mol
Exact Mass474.20
IUPAC Name4-[8-[4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide
SMILESNC(=O)c1cc(-c2cnc(Nc3ccc(N4CCN(CC5CC5)CC4)cc3)c3ncnn23)cs1
InChIInChI=1S/C24H26N8OS/c25-22(33)21-11-17(14-34-21)20-12-26-23(24-27-15-28-32(20)24)29-18-3-5-19(6-4-18)31-9-7-30(8-10-31)13-16-1-2-16/h3-6,11-12,14-16H,1-2,7-10,13H2,(H2,25,33)(H,26,29)
InChIKeyCEQGCMHVEDNLEF-UHFFFAOYSA-N
XLogP3.23
TPSA104.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(cyclopropylmethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide?
The IUPAC name of 4-[8-[4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide (CID 24888611) is 4-[8-[4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for 4-[8-[4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide?
The canonical SMILES for 4-[8-[4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide is NC(=O)c1cc(-c2cnc(Nc3ccc(N4CCN(CC5CC5)CC4)cc3)c3ncnn23)cs1.
What is the InChIKey of 4-[8-[4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide?
The InChIKey is CEQGCMHVEDNLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8OS/c25-22(33)21-11-17(14-34-21)20-12-26-23(24-27-15-28-32(20)24)29-18-3-5-19(6-4-18)31-9-7-30(8-10-31)13-16-1-2-16/h3-6,11-12,14-16H,1-2,7-10,13H2,(H2,25,33)(H,26,29).
What are the key properties of 4-[8-[4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide?
4-[8-[4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide has a molecular weight of 474.59 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 24888611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).