2-[5-[3-[1-cyclohexylethenyl-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]-4-(dimethylamino)-2-methylbutanenitrile;ethane

C42H60N4S — CID 142431242

IUPAC2-[5-[3-[1-cyclohexylethenyl-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]-4-(dimethylamino)-2-methylbutanenitrile;ethane
SMILESC=C(C1CCCCC1)N(CC1CCC(c2ccc(CC)c(C)c2)CC1)c1cccc(-c2cnc(C(C)(C#N)CCN(C)C)s2)c1.CC
InChIInChI=1S/C40H54N4S.C2H6/c1-7-32-20-21-35(24-29(32)2)34-18-16-31(17-19-34)27-44(30(3)33-12-9-8-10-13-33)37-15-11-14-36(25-37)38-26-42-39(45-38)40(4,28-41)22-23-43(5)6;1-2/h11,14-15,20-21,24-26,31,33-34H,3,7-10,12-13,16-19,22-23,27H2,1-2,4-6H3;1-2H3
InChIKeyFNQDZQVNVCTQIT-UHFFFAOYSA-N
MW653.04 g/mol
LogP11.31
Rot. Bonds12

About 2-[5-[3-[1-cyclohexylethenyl-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]-4-(dimethylamino)-2-methylbutanenitrile;ethane

2-[5-[3-[1-cyclohexylethenyl-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]-4-(dimethylamino)-2-methylbutanenitrile;ethane (PubChem CID 142431242) has the molecular formula C42H60N4S and a molecular weight of 653.04 g/mol. Its IUPAC name is 2-[5-[3-[1-cyclohexylethenyl-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]-4-(dimethylamino)-2-methylbutanenitrile;ethane.

Molecular Properties

Compound Name2-[5-[3-[1-cyclohexylethenyl-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]-4-(dimethylamino)-2-methylbutanenitrile;ethane
PubChem CID142431242
Molecular FormulaC42H60N4S
Molecular Weight653.04 g/mol
Exact Mass652.45
IUPAC Name2-[5-[3-[1-cyclohexylethenyl-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]-4-(dimethylamino)-2-methylbutanenitrile;ethane
SMILESC=C(C1CCCCC1)N(CC1CCC(c2ccc(CC)c(C)c2)CC1)c1cccc(-c2cnc(C(C)(C#N)CCN(C)C)s2)c1.CC
InChIInChI=1S/C40H54N4S.C2H6/c1-7-32-20-21-35(24-29(32)2)34-18-16-31(17-19-34)27-44(30(3)33-12-9-8-10-13-33)37-15-11-14-36(25-37)38-26-42-39(45-38)40(4,28-41)22-23-43(5)6;1-2/h11,14-15,20-21,24-26,31,33-34H,3,7-10,12-13,16-19,22-23,27H2,1-2,4-6H3;1-2H3
InChIKeyFNQDZQVNVCTQIT-UHFFFAOYSA-N
XLogP11.31
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.04
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[5-[3-[1-cyclohexylethenyl-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]-4-(dimethylamino)-2-methylbutanenitrile;ethane with MolForge

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Related Compounds

N-(1-cyclohexylethenyl)-3-[(E)-1-(cyclopropylamino)prop-1-en-2-yl]-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline
CID 142430955
N-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]-3-(3-ethylpiperidin-1-yl)aniline
CID 170100839
3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline;ethane
CID 142430473
5-[4-[[1-cyclohexylethenyl-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]amino]methyl]cyclohexyl]-2-ethylbenzonitrile;3-methyl-1-prop-1-en-2-ylazetidine
CID 142430971
N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide;N-methylethenamine;molecular hydrogen
CID 142431005
4-cyano-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
CID 142431040
N-(1-cyclohexylethenyl)-3-(2-cyclopropyl-1,3-thiazol-5-yl)-N-methylaniline
CID 142431124
4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 135330456
[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl] N,N-dimethylcarbamate
CID 135330366
4-(cyanomethyl)-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-methylcyclohexane-1-carboxamide;4-cyclohexyl-1-methoxy-2-methylbenzene;ethane
CID 142431180
[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl] hydrogen carbonate
CID 164710968
[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl]carbamic acid
CID 135330463

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[1-cyclohexylethenyl-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]-4-(dimethylamino)-2-methylbutanenitrile;ethane?
The IUPAC name of 2-[5-[3-[1-cyclohexylethenyl-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]-4-(dimethylamino)-2-methylbutanenitrile;ethane (CID 142431242) is 2-[5-[3-[1-cyclohexylethenyl-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]-4-(dimethylamino)-2-methylbutanenitrile;ethane.
What is the SMILES notation for 2-[5-[3-[1-cyclohexylethenyl-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]-4-(dimethylamino)-2-methylbutanenitrile;ethane?
The canonical SMILES for 2-[5-[3-[1-cyclohexylethenyl-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]-4-(dimethylamino)-2-methylbutanenitrile;ethane is C=C(C1CCCCC1)N(CC1CCC(c2ccc(CC)c(C)c2)CC1)c1cccc(-c2cnc(C(C)(C#N)CCN(C)C)s2)c1.CC.
What is the InChIKey of 2-[5-[3-[1-cyclohexylethenyl-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]-4-(dimethylamino)-2-methylbutanenitrile;ethane?
The InChIKey is FNQDZQVNVCTQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N4S.C2H6/c1-7-32-20-21-35(24-29(32)2)34-18-16-31(17-19-34)27-44(30(3)33-12-9-8-10-13-33)37-15-11-14-36(25-37)38-26-42-39(45-38)40(4,28-41)22-23-43(5)6;1-2/h11,14-15,20-21,24-26,31,33-34H,3,7-10,12-13,16-19,22-23,27H2,1-2,4-6H3;1-2H3.
What are the key properties of 2-[5-[3-[1-cyclohexylethenyl-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]-4-(dimethylamino)-2-methylbutanenitrile;ethane?
2-[5-[3-[1-cyclohexylethenyl-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]-4-(dimethylamino)-2-methylbutanenitrile;ethane has a molecular weight of 653.04 g/mol, XLogP of 11.31, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[1-cyclohexylethenyl-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]-4-(dimethylamino)-2-methylbutanenitrile;ethane is sourced from PubChem (CID 142431242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).