(6Z)-6-[[4-tert-butyl-2-[di(propan-2-yl)amino]-1,3-thiazol-5-yl]methylidene]-7-methyl-5-oxo-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile

C25H33N6OS+ — CID 91571035

IUPAC(6Z)-6-[[4-tert-butyl-2-[di(propan-2-yl)amino]-1,3-thiazol-5-yl]methylidene]-7-methyl-5-oxo-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile
SMILES[CH2+]C(C)c1nnc2c(C#N)c(C)/c(=C/c3sc(N(C(C)C)C(C)C)nc3C(C)(C)C)c(=O)n12
InChIInChI=1S/C25H33N6OS/c1-13(2)21-28-29-22-18(12-26)16(7)17(23(32)31(21)22)11-19-20(25(8,9)10)27-24(33-19)30(14(3)4)15(5)6/h11,13-15H,1H2,2-10H3/q+1/b17-11-
InChIKeyQHUWTAUXJORCFB-BOPFTXTBSA-N
MW465.65 g/mol
LogP4.13
Rot. Bonds5

About (6Z)-6-[[4-tert-butyl-2-[di(propan-2-yl)amino]-1,3-thiazol-5-yl]methylidene]-7-methyl-5-oxo-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile

(6Z)-6-[[4-tert-butyl-2-[di(propan-2-yl)amino]-1,3-thiazol-5-yl]methylidene]-7-methyl-5-oxo-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile (PubChem CID 91571035) has the molecular formula C25H33N6OS+ and a molecular weight of 465.65 g/mol. Its IUPAC name is (6Z)-6-[[4-tert-butyl-2-[di(propan-2-yl)amino]-1,3-thiazol-5-yl]methylidene]-7-methyl-5-oxo-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile.

Molecular Properties

Compound Name(6Z)-6-[[4-tert-butyl-2-[di(propan-2-yl)amino]-1,3-thiazol-5-yl]methylidene]-7-methyl-5-oxo-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile
PubChem CID91571035
Molecular FormulaC25H33N6OS+
Molecular Weight465.65 g/mol
Exact Mass465.24
IUPAC Name(6Z)-6-[[4-tert-butyl-2-[di(propan-2-yl)amino]-1,3-thiazol-5-yl]methylidene]-7-methyl-5-oxo-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile
SMILES[CH2+]C(C)c1nnc2c(C#N)c(C)/c(=C/c3sc(N(C(C)C)C(C)C)nc3C(C)(C)C)c(=O)n12
InChIInChI=1S/C25H33N6OS/c1-13(2)21-28-29-22-18(12-26)16(7)17(23(32)31(21)22)11-19-20(25(8,9)10)27-24(33-19)30(14(3)4)15(5)6/h11,13-15H,1H2,2-10H3/q+1/b17-11-
InChIKeyQHUWTAUXJORCFB-BOPFTXTBSA-N
XLogP4.13
TPSA87.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.65
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[4-tert-butyl-2-[di(propan-2-yl)amino]-1,3-thiazol-5-yl]methylidene]-7-methyl-5-oxo-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile?
The IUPAC name of (6Z)-6-[[4-tert-butyl-2-[di(propan-2-yl)amino]-1,3-thiazol-5-yl]methylidene]-7-methyl-5-oxo-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile (CID 91571035) is (6Z)-6-[[4-tert-butyl-2-[di(propan-2-yl)amino]-1,3-thiazol-5-yl]methylidene]-7-methyl-5-oxo-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile.
What is the SMILES notation for (6Z)-6-[[4-tert-butyl-2-[di(propan-2-yl)amino]-1,3-thiazol-5-yl]methylidene]-7-methyl-5-oxo-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile?
The canonical SMILES for (6Z)-6-[[4-tert-butyl-2-[di(propan-2-yl)amino]-1,3-thiazol-5-yl]methylidene]-7-methyl-5-oxo-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile is [CH2+]C(C)c1nnc2c(C#N)c(C)/c(=C/c3sc(N(C(C)C)C(C)C)nc3C(C)(C)C)c(=O)n12.
What is the InChIKey of (6Z)-6-[[4-tert-butyl-2-[di(propan-2-yl)amino]-1,3-thiazol-5-yl]methylidene]-7-methyl-5-oxo-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile?
The InChIKey is QHUWTAUXJORCFB-BOPFTXTBSA-N. The full InChI is InChI=1S/C25H33N6OS/c1-13(2)21-28-29-22-18(12-26)16(7)17(23(32)31(21)22)11-19-20(25(8,9)10)27-24(33-19)30(14(3)4)15(5)6/h11,13-15H,1H2,2-10H3/q+1/b17-11-.
What are the key properties of (6Z)-6-[[4-tert-butyl-2-[di(propan-2-yl)amino]-1,3-thiazol-5-yl]methylidene]-7-methyl-5-oxo-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile?
(6Z)-6-[[4-tert-butyl-2-[di(propan-2-yl)amino]-1,3-thiazol-5-yl]methylidene]-7-methyl-5-oxo-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile has a molecular weight of 465.65 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[[4-tert-butyl-2-[di(propan-2-yl)amino]-1,3-thiazol-5-yl]methylidene]-7-methyl-5-oxo-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile is sourced from PubChem (CID 91571035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).