N-[(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-3-cyano-2-hydroxy-4-methylidene-6-oxo-1-pyridinyl]-N-methyladamantane-1-carboxamide

C43H65N5O3S — CID 123483456

IUPACN-[(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-3-cyano-2-hydroxy-4-methylidene-6-oxo-1-pyridinyl]-N-methyladamantane-1-carboxamide
SMILESC=c1c(C#N)c(O)n(N(C)C(=O)C23CC4CC(CC(C4)C2)C3)c(=O)/c1=C\c1sc(N(CC(CC)CCCC)CC(CC)CCCC)nc1C(C)(C)C
InChIInChI=1S/C43H65N5O3S/c1-10-14-16-29(12-3)26-47(27-30(13-4)17-15-11-2)41-45-37(42(6,7)8)36(52-41)21-34-28(5)35(25-44)39(50)48(38(34)49)46(9)40(51)43-22-31-18-32(23-43)20-33(19-31)24-43/h21,29-33,50H,5,10-20,22-24,26-27H2,1-4,6-9H3/b34-21-
InChIKeyCUHARUIRTHWFEL-ZXSNDDASSA-N
MW732.09 g/mol
LogP7.97
Rot. Bonds16

About N-[(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-3-cyano-2-hydroxy-4-methylidene-6-oxo-1-pyridinyl]-N-methyladamantane-1-carboxamide

N-[(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-3-cyano-2-hydroxy-4-methylidene-6-oxo-1-pyridinyl]-N-methyladamantane-1-carboxamide (PubChem CID 123483456) has the molecular formula C43H65N5O3S and a molecular weight of 732.09 g/mol. Its IUPAC name is N-[(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-3-cyano-2-hydroxy-4-methylidene-6-oxo-1-pyridinyl]-N-methyladamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-3-cyano-2-hydroxy-4-methylidene-6-oxo-1-pyridinyl]-N-methyladamantane-1-carboxamide
PubChem CID123483456
Molecular FormulaC43H65N5O3S
Molecular Weight732.09 g/mol
Exact Mass731.48
IUPAC NameN-[(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-3-cyano-2-hydroxy-4-methylidene-6-oxo-1-pyridinyl]-N-methyladamantane-1-carboxamide
SMILESC=c1c(C#N)c(O)n(N(C)C(=O)C23CC4CC(CC(C4)C2)C3)c(=O)/c1=C\c1sc(N(CC(CC)CCCC)CC(CC)CCCC)nc1C(C)(C)C
InChIInChI=1S/C43H65N5O3S/c1-10-14-16-29(12-3)26-47(27-30(13-4)17-15-11-2)41-45-37(42(6,7)8)36(52-41)21-34-28(5)35(25-44)39(50)48(38(34)49)46(9)40(51)43-22-31-18-32(23-43)20-33(19-31)24-43/h21,29-33,50H,5,10-20,22-24,26-27H2,1-4,6-9H3/b34-21-
InChIKeyCUHARUIRTHWFEL-ZXSNDDASSA-N
XLogP7.97
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.09
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-3-cyano-2-hydroxy-4-methylidene-6-oxo-1-pyridinyl]-N-methyladamantane-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(5Z)-5-[[4-tert-butyl-2-(dibutylamino)-1,3-thiazol-5-yl]methylidene]-3-cyano-2-hydroxy-4-methylidene-6-oxo-1-pyridinyl]-N,2,2-trimethylpropanamide
CID 123192081
(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-phenylpyridine-3-carbonitrile
CID 134393823
(4Z)-4-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-tert-butyl-2-methylpyrazol-3-one
CID 122630443
N-(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)-N-methyladamantane-1-carboxamide
CID 123841753
(4Z)-4-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 122630432
N-[(5Z)-3-cyano-5-[[2-[2-ethylhexyl-[(2S)-2-ethylhexyl]amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]-N,2,2-trimethylpropanamide
CID 122658840
(8Z)-8-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]imino]-2-(2,2-dimethylpropyl)-7-methyl-5-oxo-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile
CID 146569345
(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dibutylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 90207962
N-[5-[[4-[bis(2-ethylhexyl)sulfinamoyl]phenyl]diazenyl]-3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]-N,2,2-trimethylbut-3-enamide
CID 137128861
2-[(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-[4-methyl-2,6-di(propan-2-yl)phenyl]-1,3-thiazol-5-yl]methylidene]-2-hydroxy-3-methyl-4-methylidene-6-oxo-1-pyridinyl]-1-phenylbutane-1,3-dione
CID 123210976
(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(4-cyclohexyl-2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dimethylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 90213659
N-[(3Z)-3-[[2-[bis(3-methylbutyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]-N-methylbenzamide
CID 118582094

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-3-cyano-2-hydroxy-4-methylidene-6-oxo-1-pyridinyl]-N-methyladamantane-1-carboxamide?
The IUPAC name of N-[(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-3-cyano-2-hydroxy-4-methylidene-6-oxo-1-pyridinyl]-N-methyladamantane-1-carboxamide (CID 123483456) is N-[(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-3-cyano-2-hydroxy-4-methylidene-6-oxo-1-pyridinyl]-N-methyladamantane-1-carboxamide.
What is the SMILES notation for N-[(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-3-cyano-2-hydroxy-4-methylidene-6-oxo-1-pyridinyl]-N-methyladamantane-1-carboxamide?
The canonical SMILES for N-[(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-3-cyano-2-hydroxy-4-methylidene-6-oxo-1-pyridinyl]-N-methyladamantane-1-carboxamide is C=c1c(C#N)c(O)n(N(C)C(=O)C23CC4CC(CC(C4)C2)C3)c(=O)/c1=C\c1sc(N(CC(CC)CCCC)CC(CC)CCCC)nc1C(C)(C)C.
What is the InChIKey of N-[(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-3-cyano-2-hydroxy-4-methylidene-6-oxo-1-pyridinyl]-N-methyladamantane-1-carboxamide?
The InChIKey is CUHARUIRTHWFEL-ZXSNDDASSA-N. The full InChI is InChI=1S/C43H65N5O3S/c1-10-14-16-29(12-3)26-47(27-30(13-4)17-15-11-2)41-45-37(42(6,7)8)36(52-41)21-34-28(5)35(25-44)39(50)48(38(34)49)46(9)40(51)43-22-31-18-32(23-43)20-33(19-31)24-43/h21,29-33,50H,5,10-20,22-24,26-27H2,1-4,6-9H3/b34-21-.
What are the key properties of N-[(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-3-cyano-2-hydroxy-4-methylidene-6-oxo-1-pyridinyl]-N-methyladamantane-1-carboxamide?
N-[(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-3-cyano-2-hydroxy-4-methylidene-6-oxo-1-pyridinyl]-N-methyladamantane-1-carboxamide has a molecular weight of 732.09 g/mol, XLogP of 7.97, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-3-cyano-2-hydroxy-4-methylidene-6-oxo-1-pyridinyl]-N-methyladamantane-1-carboxamide is sourced from PubChem (CID 123483456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).