[(2S)-1-[7-amino-2-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-[hydroxy(phenyl)methyl]piperazin-1-yl]methanone

C23H26N10O2S — CID 174298209

IUPAC[(2S)-1-[7-amino-2-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-[hydroxy(phenyl)methyl]piperazin-1-yl]methanone
SMILESNc1nc(N2CCC[C@H]2C(=O)N2CCN(C(O)c3ccccc3)CC2)nc2nc(-c3nccs3)nn12
InChIInChI=1S/C23H26N10O2S/c24-21-27-22(28-23-26-17(29-33(21)23)18-25-8-14-36-18)32-9-4-7-16(32)20(35)31-12-10-30(11-13-31)19(34)15-5-2-1-3-6-15/h1-3,5-6,8,14,16,19,34H,4,7,9-13H2,(H2,24,26,27,28,29)/t16-,19?/m0/s1
InChIKeyVNPAXHNJKBDNJM-UCFFOFKASA-N
MW506.60 g/mol
LogP1.03
Rot. Bonds5

About [(2S)-1-[7-amino-2-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-[hydroxy(phenyl)methyl]piperazin-1-yl]methanone

[(2S)-1-[7-amino-2-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-[hydroxy(phenyl)methyl]piperazin-1-yl]methanone (PubChem CID 174298209) has the molecular formula C23H26N10O2S and a molecular weight of 506.60 g/mol. Its IUPAC name is [(2S)-1-[7-amino-2-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-[hydroxy(phenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-1-[7-amino-2-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-[hydroxy(phenyl)methyl]piperazin-1-yl]methanone
PubChem CID174298209
Molecular FormulaC23H26N10O2S
Molecular Weight506.60 g/mol
Exact Mass506.20
IUPAC Name[(2S)-1-[7-amino-2-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-[hydroxy(phenyl)methyl]piperazin-1-yl]methanone
SMILESNc1nc(N2CCC[C@H]2C(=O)N2CCN(C(O)c3ccccc3)CC2)nc2nc(-c3nccs3)nn12
InChIInChI=1S/C23H26N10O2S/c24-21-27-22(28-23-26-17(29-33(21)23)18-25-8-14-36-18)32-9-4-7-16(32)20(35)31-12-10-30(11-13-31)19(34)15-5-2-1-3-6-15/h1-3,5-6,8,14,16,19,34H,4,7,9-13H2,(H2,24,26,27,28,29)/t16-,19?/m0/s1
InChIKeyVNPAXHNJKBDNJM-UCFFOFKASA-N
XLogP1.03
TPSA141.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[7-amino-2-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-[hydroxy(phenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [(2S)-1-[7-amino-2-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-[hydroxy(phenyl)methyl]piperazin-1-yl]methanone (CID 174298209) is [(2S)-1-[7-amino-2-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-[hydroxy(phenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(2S)-1-[7-amino-2-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-[hydroxy(phenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [(2S)-1-[7-amino-2-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-[hydroxy(phenyl)methyl]piperazin-1-yl]methanone is Nc1nc(N2CCC[C@H]2C(=O)N2CCN(C(O)c3ccccc3)CC2)nc2nc(-c3nccs3)nn12.
What is the InChIKey of [(2S)-1-[7-amino-2-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-[hydroxy(phenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is VNPAXHNJKBDNJM-UCFFOFKASA-N. The full InChI is InChI=1S/C23H26N10O2S/c24-21-27-22(28-23-26-17(29-33(21)23)18-25-8-14-36-18)32-9-4-7-16(32)20(35)31-12-10-30(11-13-31)19(34)15-5-2-1-3-6-15/h1-3,5-6,8,14,16,19,34H,4,7,9-13H2,(H2,24,26,27,28,29)/t16-,19?/m0/s1.
What are the key properties of [(2S)-1-[7-amino-2-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-[hydroxy(phenyl)methyl]piperazin-1-yl]methanone?
[(2S)-1-[7-amino-2-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-[hydroxy(phenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 506.60 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[7-amino-2-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-[hydroxy(phenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 174298209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).