2-[2-methoxyethyl(methyl)amino]-N-[2-(oxan-4-ylcarbamoyl)-4-(3-phenylmethoxypropoxy)phenyl]-1,3-thiazole-4-carboxamide

C30H38N4O6S — CID 67528539

IUPAC2-[2-methoxyethyl(methyl)amino]-N-[2-(oxan-4-ylcarbamoyl)-4-(3-phenylmethoxypropoxy)phenyl]-1,3-thiazole-4-carboxamide
SMILESCOCCN(C)c1nc(C(=O)Nc2ccc(OCCCOCc3ccccc3)cc2C(=O)NC2CCOCC2)cs1
InChIInChI=1S/C30H38N4O6S/c1-34(13-18-37-2)30-33-27(21-41-30)29(36)32-26-10-9-24(19-25(26)28(35)31-23-11-16-38-17-12-23)40-15-6-14-39-20-22-7-4-3-5-8-22/h3-5,7-10,19,21,23H,6,11-18,20H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyCYVBZSGETVPEOH-UHFFFAOYSA-N
MW582.72 g/mol
LogP4.37
Rot. Bonds15

About 2-[2-methoxyethyl(methyl)amino]-N-[2-(oxan-4-ylcarbamoyl)-4-(3-phenylmethoxypropoxy)phenyl]-1,3-thiazole-4-carboxamide

2-[2-methoxyethyl(methyl)amino]-N-[2-(oxan-4-ylcarbamoyl)-4-(3-phenylmethoxypropoxy)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 67528539) has the molecular formula C30H38N4O6S and a molecular weight of 582.72 g/mol. Its IUPAC name is 2-[2-methoxyethyl(methyl)amino]-N-[2-(oxan-4-ylcarbamoyl)-4-(3-phenylmethoxypropoxy)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-methoxyethyl(methyl)amino]-N-[2-(oxan-4-ylcarbamoyl)-4-(3-phenylmethoxypropoxy)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID67528539
Molecular FormulaC30H38N4O6S
Molecular Weight582.72 g/mol
Exact Mass582.25
IUPAC Name2-[2-methoxyethyl(methyl)amino]-N-[2-(oxan-4-ylcarbamoyl)-4-(3-phenylmethoxypropoxy)phenyl]-1,3-thiazole-4-carboxamide
SMILESCOCCN(C)c1nc(C(=O)Nc2ccc(OCCCOCc3ccccc3)cc2C(=O)NC2CCOCC2)cs1
InChIInChI=1S/C30H38N4O6S/c1-34(13-18-37-2)30-33-27(21-41-30)29(36)32-26-10-9-24(19-25(26)28(35)31-23-11-16-38-17-12-23)40-15-6-14-39-20-22-7-4-3-5-8-22/h3-5,7-10,19,21,23H,6,11-18,20H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyCYVBZSGETVPEOH-UHFFFAOYSA-N
XLogP4.37
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.72
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid
CID 70955482
5-[(3-ethynyl-3-methylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid
CID 89049367
2-[2-methoxyethyl(methyl)amino]-N-[4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 70955193
N-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(oxan-4-ylcarbamoyl)phenyl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide
CID 70955434
2-[(4-methylphenoxy)methyl]-N-(3-phenylmethoxypropyl)-1,3-thiazole-4-carboxamide
CID 41365907
2-hydroxy-4-methoxy-N-(oxan-4-yl)benzamide
CID 43610298
5-[[benzyl(methyl)amino]methyl]-N-(oxan-4-yl)-1,2-oxazole-3-carboxamide
CID 42122193
2-[(3,5-dimethylphenoxy)methyl]-N-[4-(3-phenylpropanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
CID 46105977
2-[(3-butoxybenzoyl)amino]-N-cyclohexylbenzamide
CID 4956533
N-cyclopropyl-4-methyl-2-[(4-phenylmethoxybenzoyl)amino]benzamide
CID 154339440
N-cyclopropyl-5-methoxy-2-(3-pyridin-3-ylpropanoylamino)benzamide
CID 56782320
4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N-methyl-N-(2-phenylethyl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid
CID 67319155

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxyethyl(methyl)amino]-N-[2-(oxan-4-ylcarbamoyl)-4-(3-phenylmethoxypropoxy)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-methoxyethyl(methyl)amino]-N-[2-(oxan-4-ylcarbamoyl)-4-(3-phenylmethoxypropoxy)phenyl]-1,3-thiazole-4-carboxamide (CID 67528539) is 2-[2-methoxyethyl(methyl)amino]-N-[2-(oxan-4-ylcarbamoyl)-4-(3-phenylmethoxypropoxy)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-methoxyethyl(methyl)amino]-N-[2-(oxan-4-ylcarbamoyl)-4-(3-phenylmethoxypropoxy)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-methoxyethyl(methyl)amino]-N-[2-(oxan-4-ylcarbamoyl)-4-(3-phenylmethoxypropoxy)phenyl]-1,3-thiazole-4-carboxamide is COCCN(C)c1nc(C(=O)Nc2ccc(OCCCOCc3ccccc3)cc2C(=O)NC2CCOCC2)cs1.
What is the InChIKey of 2-[2-methoxyethyl(methyl)amino]-N-[2-(oxan-4-ylcarbamoyl)-4-(3-phenylmethoxypropoxy)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is CYVBZSGETVPEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O6S/c1-34(13-18-37-2)30-33-27(21-41-30)29(36)32-26-10-9-24(19-25(26)28(35)31-23-11-16-38-17-12-23)40-15-6-14-39-20-22-7-4-3-5-8-22/h3-5,7-10,19,21,23H,6,11-18,20H2,1-2H3,(H,31,35)(H,32,36).
What are the key properties of 2-[2-methoxyethyl(methyl)amino]-N-[2-(oxan-4-ylcarbamoyl)-4-(3-phenylmethoxypropoxy)phenyl]-1,3-thiazole-4-carboxamide?
2-[2-methoxyethyl(methyl)amino]-N-[2-(oxan-4-ylcarbamoyl)-4-(3-phenylmethoxypropoxy)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 582.72 g/mol, XLogP of 4.37, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxyethyl(methyl)amino]-N-[2-(oxan-4-ylcarbamoyl)-4-(3-phenylmethoxypropoxy)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 67528539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).