2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-N-butyl-N-methyl-1,3-thiazole-5-carboxamide

C23H24N4O2S — CID 97446578

IUPAC2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-N-butyl-N-methyl-1,3-thiazole-5-carboxamide
SMILESCCCCN(C)C(=O)c1cnc(-c2noc3cc(NCc4ccccc4)ccc23)s1
InChIInChI=1S/C23H24N4O2S/c1-3-4-12-27(2)23(28)20-15-25-22(30-20)21-18-11-10-17(13-19(18)29-26-21)24-14-16-8-6-5-7-9-16/h5-11,13,15,24H,3-4,12,14H2,1-2H3
InChIKeyQBNJLJVHGIIGAE-UHFFFAOYSA-N
MW420.54 g/mol
LogP5.44
Rot. Bonds8

About 2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-N-butyl-N-methyl-1,3-thiazole-5-carboxamide

2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-N-butyl-N-methyl-1,3-thiazole-5-carboxamide (PubChem CID 97446578) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-N-butyl-N-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-N-butyl-N-methyl-1,3-thiazole-5-carboxamide
PubChem CID97446578
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-N-butyl-N-methyl-1,3-thiazole-5-carboxamide
SMILESCCCCN(C)C(=O)c1cnc(-c2noc3cc(NCc4ccccc4)ccc23)s1
InChIInChI=1S/C23H24N4O2S/c1-3-4-12-27(2)23(28)20-15-25-22(30-20)21-18-11-10-17(13-19(18)29-26-21)24-14-16-8-6-5-7-9-16/h5-11,13,15,24H,3-4,12,14H2,1-2H3
InChIKeyQBNJLJVHGIIGAE-UHFFFAOYSA-N
XLogP5.44
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.54
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylate
CID 141302869
N-butyl-N-methyl-2-(6-pyridin-4-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide
CID 97446548
5-(benzylamino)-N-butyl-N-methylpyridine-3-carboxamide
CID 109231838
4-[methyl-(2-phenyl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 119172820
N-butyl-N-methyl-5-(pyridin-4-ylmethylamino)pyridine-2-carboxamide
CID 109191631
N-(1-hydroxybutan-2-yl)-2-(6-phenyl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide
CID 131649487
N-benzyl-N'-butyl-N'-methylpropanediamide
CID 108945252
N-butyl-N,2-dimethyl-1,3-thiazole-5-carboxamide
CID 110855689
6-(benzylamino)-N-butyl-N,2-dimethylpyrimidine-4-carboxamide
CID 109368269
N-butyl-N-phenyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 99588904
N-butyl-N-methyl-4-(3-phenylpropylamino)pyridine-2-carboxamide
CID 109216678
N-benzyl-2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111158586

Frequently Asked Questions

What is the IUPAC name of 2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-N-butyl-N-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-N-butyl-N-methyl-1,3-thiazole-5-carboxamide (CID 97446578) is 2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-N-butyl-N-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-N-butyl-N-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-N-butyl-N-methyl-1,3-thiazole-5-carboxamide is CCCCN(C)C(=O)c1cnc(-c2noc3cc(NCc4ccccc4)ccc23)s1.
What is the InChIKey of 2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-N-butyl-N-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is QBNJLJVHGIIGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-3-4-12-27(2)23(28)20-15-25-22(30-20)21-18-11-10-17(13-19(18)29-26-21)24-14-16-8-6-5-7-9-16/h5-11,13,15,24H,3-4,12,14H2,1-2H3.
What are the key properties of 2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-N-butyl-N-methyl-1,3-thiazole-5-carboxamide?
2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-N-butyl-N-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 420.54 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-N-butyl-N-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 97446578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).