3-[N-(2-cyanoethyl)-4-[[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]anilino]propanenitrile

C35H43N5S — CID 3809911

IUPAC3-[N-(2-cyanoethyl)-4-[[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]anilino]propanenitrile
SMILESCC1(C)CCC(C)(C)c2cc(-c3csc(C4CCN(Cc5ccc(N(CCC#N)CCC#N)cc5)CC4)n3)ccc21
InChIInChI=1S/C35H43N5S/c1-34(2)15-16-35(3,4)31-23-28(9-12-30(31)34)32-25-41-33(38-32)27-13-21-39(22-14-27)24-26-7-10-29(11-8-26)40(19-5-17-36)20-6-18-37/h7-12,23,25,27H,5-6,13-16,19-22,24H2,1-4H3
InChIKeyGIJMNRNXYGNVJO-UHFFFAOYSA-N
MW565.83 g/mol
LogP8.17
Rot. Bonds9

About 3-[N-(2-cyanoethyl)-4-[[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]anilino]propanenitrile

3-[N-(2-cyanoethyl)-4-[[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]anilino]propanenitrile (PubChem CID 3809911) has the molecular formula C35H43N5S and a molecular weight of 565.83 g/mol. Its IUPAC name is 3-[N-(2-cyanoethyl)-4-[[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-(2-cyanoethyl)-4-[[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]anilino]propanenitrile
PubChem CID3809911
Molecular FormulaC35H43N5S
Molecular Weight565.83 g/mol
Exact Mass565.32
IUPAC Name3-[N-(2-cyanoethyl)-4-[[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]anilino]propanenitrile
SMILESCC1(C)CCC(C)(C)c2cc(-c3csc(C4CCN(Cc5ccc(N(CCC#N)CCC#N)cc5)CC4)n3)ccc21
InChIInChI=1S/C35H43N5S/c1-34(2)15-16-35(3,4)31-23-28(9-12-30(31)34)32-25-41-33(38-32)27-13-21-39(22-14-27)24-26-7-10-29(11-8-26)40(19-5-17-36)20-6-18-37/h7-12,23,25,27H,5-6,13-16,19-22,24H2,1-4H3
InChIKeyGIJMNRNXYGNVJO-UHFFFAOYSA-N
XLogP8.17
TPSA66.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.83
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-cyanoethyl)-4-[[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]anilino]propanenitrile?
The IUPAC name of 3-[N-(2-cyanoethyl)-4-[[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]anilino]propanenitrile (CID 3809911) is 3-[N-(2-cyanoethyl)-4-[[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-(2-cyanoethyl)-4-[[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-(2-cyanoethyl)-4-[[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]anilino]propanenitrile is CC1(C)CCC(C)(C)c2cc(-c3csc(C4CCN(Cc5ccc(N(CCC#N)CCC#N)cc5)CC4)n3)ccc21.
What is the InChIKey of 3-[N-(2-cyanoethyl)-4-[[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]anilino]propanenitrile?
The InChIKey is GIJMNRNXYGNVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5S/c1-34(2)15-16-35(3,4)31-23-28(9-12-30(31)34)32-25-41-33(38-32)27-13-21-39(22-14-27)24-26-7-10-29(11-8-26)40(19-5-17-36)20-6-18-37/h7-12,23,25,27H,5-6,13-16,19-22,24H2,1-4H3.
What are the key properties of 3-[N-(2-cyanoethyl)-4-[[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]anilino]propanenitrile?
3-[N-(2-cyanoethyl)-4-[[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]anilino]propanenitrile has a molecular weight of 565.83 g/mol, XLogP of 8.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-cyanoethyl)-4-[[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]anilino]propanenitrile is sourced from PubChem (CID 3809911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).