2-amino-4-[2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-1,3-thiazol-4-yl]-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile

C29H27ClN6OS3Si — CID 67350112

IUPAC2-amino-4-[2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-1,3-thiazol-4-yl]-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
SMILESCC(C)(C)[Si](C)(C)OCC#Cc1nc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)cc4)n3)c2C#N)cs1
InChIInChI=1S/C29H27ClN6OS3Si/c1-29(2,3)41(4,5)37-12-6-7-24-35-23(17-38-24)25-21(13-31)26(33)36-28(22(25)14-32)40-16-20-15-39-27(34-20)18-8-10-19(30)11-9-18/h8-11,15,17H,12,16H2,1-5H3,(H2,33,36)
InChIKeyWYQJEHKXWCEGPS-UHFFFAOYSA-N
MW635.32 g/mol
LogP7.97
Rot. Bonds7

About 2-amino-4-[2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-1,3-thiazol-4-yl]-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile

2-amino-4-[2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-1,3-thiazol-4-yl]-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile (PubChem CID 67350112) has the molecular formula C29H27ClN6OS3Si and a molecular weight of 635.32 g/mol. Its IUPAC name is 2-amino-4-[2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-1,3-thiazol-4-yl]-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-[2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-1,3-thiazol-4-yl]-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
PubChem CID67350112
Molecular FormulaC29H27ClN6OS3Si
Molecular Weight635.32 g/mol
Exact Mass634.09
IUPAC Name2-amino-4-[2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-1,3-thiazol-4-yl]-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
SMILESCC(C)(C)[Si](C)(C)OCC#Cc1nc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)cc4)n3)c2C#N)cs1
InChIInChI=1S/C29H27ClN6OS3Si/c1-29(2,3)41(4,5)37-12-6-7-24-35-23(17-38-24)25-21(13-31)26(33)36-28(22(25)14-32)40-16-20-15-39-27(34-20)18-8-10-19(30)11-9-18/h8-11,15,17H,12,16H2,1-5H3,(H2,33,36)
InChIKeyWYQJEHKXWCEGPS-UHFFFAOYSA-N
XLogP7.97
TPSA121.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.32
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-1,3-thiazol-4-yl]-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-[2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-1,3-thiazol-4-yl]-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile (CID 67350112) is 2-amino-4-[2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-1,3-thiazol-4-yl]-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-[2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-1,3-thiazol-4-yl]-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-[2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-1,3-thiazol-4-yl]-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile is CC(C)(C)[Si](C)(C)OCC#Cc1nc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)cc4)n3)c2C#N)cs1.
What is the InChIKey of 2-amino-4-[2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-1,3-thiazol-4-yl]-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?
The InChIKey is WYQJEHKXWCEGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN6OS3Si/c1-29(2,3)41(4,5)37-12-6-7-24-35-23(17-38-24)25-21(13-31)26(33)36-28(22(25)14-32)40-16-20-15-39-27(34-20)18-8-10-19(30)11-9-18/h8-11,15,17H,12,16H2,1-5H3,(H2,33,36).
What are the key properties of 2-amino-4-[2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-1,3-thiazol-4-yl]-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?
2-amino-4-[2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-1,3-thiazol-4-yl]-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile has a molecular weight of 635.32 g/mol, XLogP of 7.97, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-1,3-thiazol-4-yl]-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 67350112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).