2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide

C22H28N4O3S — CID 168841394

IUPAC2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide
SMILES[C-]#[N+]c1cc(-c2nc(C)c(C(=O)NCCN3CCOCC3)s2)ccc1OCC(C)C
InChIInChI=1S/C22H28N4O3S/c1-15(2)14-29-19-6-5-17(13-18(19)23-4)22-25-16(3)20(30-22)21(27)24-7-8-26-9-11-28-12-10-26/h5-6,13,15H,7-12,14H2,1-3H3,(H,24,27)
InChIKeyUHTWLPHJSUTLBC-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.77
Rot. Bonds8

About 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide

2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide (PubChem CID 168841394) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide
PubChem CID168841394
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide
SMILES[C-]#[N+]c1cc(-c2nc(C)c(C(=O)NCCN3CCOCC3)s2)ccc1OCC(C)C
InChIInChI=1S/C22H28N4O3S/c1-15(2)14-29-19-6-5-17(13-18(19)23-4)22-25-16(3)20(30-22)21(27)24-7-8-26-9-11-28-12-10-26/h5-6,13,15H,7-12,14H2,1-3H3,(H,24,27)
InChIKeyUHTWLPHJSUTLBC-UHFFFAOYSA-N
XLogP3.77
TPSA68.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-4-methyl-N-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide
CID 36842250
2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-piperidin-1-ylethyl)-1,3-thiazole-5-carboxamide;hydrochloride
CID 156897061
4-methyl-N-(2-morpholin-4-ylethyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxamide
CID 39084285
ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 58567961
[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 168841382
2-aminobutanedioic acid;2-[[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butanedioic acid;methane;hydrofluoride
CID 162246746
2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)-1,3-thiazole-5-carboxamide
CID 155771484
sodium;ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate;2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 162231521
2-(4-ethoxyphenyl)-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 68629951
2-[3-carboxy-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46849410
2-[2-hydroxyethyl(methyl)amino]ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 155771492
2-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20992642

Frequently Asked Questions

What is the IUPAC name of 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide (CID 168841394) is 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide is [C-]#[N+]c1cc(-c2nc(C)c(C(=O)NCCN3CCOCC3)s2)ccc1OCC(C)C.
What is the InChIKey of 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is UHTWLPHJSUTLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-15(2)14-29-19-6-5-17(13-18(19)23-4)22-25-16(3)20(30-22)21(27)24-7-8-26-9-11-28-12-10-26/h5-6,13,15H,7-12,14H2,1-3H3,(H,24,27).
What are the key properties of 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide?
2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 428.56 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 168841394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).