[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C22H28N4O2S — CID 168841382

IUPAC[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILES[C-]#[N+]c1cc(-c2nc(C)c(C(=O)N3CCCN(C)CC3)s2)ccc1OCC(C)C
InChIInChI=1S/C22H28N4O2S/c1-15(2)14-28-19-8-7-17(13-18(19)23-4)21-24-16(3)20(29-21)22(27)26-10-6-9-25(5)11-12-26/h7-8,13,15H,6,9-12,14H2,1-3,5H3
InChIKeyVHRIPLOFTUUKKU-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.48
Rot. Bonds5

About [2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 168841382) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is [2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID168841382
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILES[C-]#[N+]c1cc(-c2nc(C)c(C(=O)N3CCCN(C)CC3)s2)ccc1OCC(C)C
InChIInChI=1S/C22H28N4O2S/c1-15(2)14-28-19-8-7-17(13-18(19)23-4)21-24-16(3)20(29-21)22(27)26-10-6-9-25(5)11-12-26/h7-8,13,15H,6,9-12,14H2,1-3,5H3
InChIKeyVHRIPLOFTUUKKU-UHFFFAOYSA-N
XLogP4.48
TPSA50.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-N-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide
CID 168841394
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-[2-hydroxyethyl(methyl)amino]ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 155771492
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
2-[3-carboxy-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46849410
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
3-[butyl(methyl)amino]propyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate;2-[methyl(propyl)amino]ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 160728392
3,4,5-trihydroxy-6-[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]oxyoxane-2-carboxylic acid
CID 75534965
2-[3-isocyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole
CID 147848797
(4-methyl-2-phenyl-1,3-thiazol-5-yl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70702944
2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid;methanamine
CID 54588797

Frequently Asked Questions

What is the IUPAC name of [2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 168841382) is [2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is [C-]#[N+]c1cc(-c2nc(C)c(C(=O)N3CCCN(C)CC3)s2)ccc1OCC(C)C.
What is the InChIKey of [2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is VHRIPLOFTUUKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-15(2)14-28-19-8-7-17(13-18(19)23-4)21-24-16(3)20(29-21)22(27)26-10-6-9-25(5)11-12-26/h7-8,13,15H,6,9-12,14H2,1-3,5H3.
What are the key properties of [2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 412.56 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 168841382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).