4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(Z)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]butanamide

C34H46N4O3S — CID 6041310

IUPAC4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(Z)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]butanamide
SMILESCCC(C)(C)c1ccc(OCCCC(=O)N/N=C\c2sc(N3CCOCC3)nc2-c2ccccc2)c(C(C)(C)CC)c1
InChIInChI=1S/C34H46N4O3S/c1-7-33(3,4)26-16-17-28(27(23-26)34(5,6)8-2)41-20-12-15-30(39)37-35-24-29-31(25-13-10-9-11-14-25)36-32(42-29)38-18-21-40-22-19-38/h9-11,13-14,16-17,23-24H,7-8,12,15,18-22H2,1-6H3,(H,37,39)/b35-24-
InChIKeyMSBUITIFEPTCBC-BGDIREAQSA-N
MW590.83 g/mol
LogP7.33
Rot. Bonds13

About 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(Z)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]butanamide

4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(Z)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]butanamide (PubChem CID 6041310) has the molecular formula C34H46N4O3S and a molecular weight of 590.83 g/mol. Its IUPAC name is 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(Z)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]butanamide.

Molecular Properties

Compound Name4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(Z)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]butanamide
PubChem CID6041310
Molecular FormulaC34H46N4O3S
Molecular Weight590.83 g/mol
Exact Mass590.33
IUPAC Name4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(Z)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]butanamide
SMILESCCC(C)(C)c1ccc(OCCCC(=O)N/N=C\c2sc(N3CCOCC3)nc2-c2ccccc2)c(C(C)(C)CC)c1
InChIInChI=1S/C34H46N4O3S/c1-7-33(3,4)26-16-17-28(27(23-26)34(5,6)8-2)41-20-12-15-30(39)37-35-24-29-31(25-13-10-9-11-14-25)36-32(42-29)38-18-21-40-22-19-38/h9-11,13-14,16-17,23-24H,7-8,12,15,18-22H2,1-6H3,(H,37,39)/b35-24-
InChIKeyMSBUITIFEPTCBC-BGDIREAQSA-N
XLogP7.33
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.83
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(thiophen-2-ylmethylideneamino)butanamide
CID 2356722
2-fluoro-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]benzamide
CID 6904363
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]butanamide
CID 6908227
2,5-dimethyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]furan-3-carboxamide
CID 6904472
N-[(4-acetamidophenyl)methylideneamino]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 4098330
4-fluoro-N-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]aniline
CID 3405666
N-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]-3-morpholin-4-ylsulfonylbenzamide
CID 4189761
(E)-N-(3,4-dimethoxyphenyl)-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enamide
CID 155515525
4-methyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]benzenesulfonamide
CID 6904054
(E)-N-butyl-2-cyano-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enamide
CID 8866605
(E)-1-(4-fluorophenyl)-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 8856182
(E)-N-(2-aminophenyl)-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enamide
CID 155531820

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(Z)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]butanamide?
The IUPAC name of 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(Z)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]butanamide (CID 6041310) is 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(Z)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]butanamide.
What is the SMILES notation for 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(Z)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]butanamide?
The canonical SMILES for 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(Z)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]butanamide is CCC(C)(C)c1ccc(OCCCC(=O)N/N=C\c2sc(N3CCOCC3)nc2-c2ccccc2)c(C(C)(C)CC)c1.
What is the InChIKey of 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(Z)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]butanamide?
The InChIKey is MSBUITIFEPTCBC-BGDIREAQSA-N. The full InChI is InChI=1S/C34H46N4O3S/c1-7-33(3,4)26-16-17-28(27(23-26)34(5,6)8-2)41-20-12-15-30(39)37-35-24-29-31(25-13-10-9-11-14-25)36-32(42-29)38-18-21-40-22-19-38/h9-11,13-14,16-17,23-24H,7-8,12,15,18-22H2,1-6H3,(H,37,39)/b35-24-.
What are the key properties of 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(Z)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]butanamide?
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(Z)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]butanamide has a molecular weight of 590.83 g/mol, XLogP of 7.33, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(Z)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]butanamide is sourced from PubChem (CID 6041310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).