N-butyl-N-methyl-2-(6-pyridin-4-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide

C21H20N4O2S — CID 97446548

IUPACN-butyl-N-methyl-2-(6-pyridin-4-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide
SMILESCCCCN(C)C(=O)c1cnc(-c2noc3cc(-c4ccncc4)ccc23)s1
InChIInChI=1S/C21H20N4O2S/c1-3-4-11-25(2)21(26)18-13-23-20(28-18)19-16-6-5-15(12-17(16)27-24-19)14-7-9-22-10-8-14/h5-10,12-13H,3-4,11H2,1-2H3
InChIKeyKXYHVQFBWPHNKV-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.89
Rot. Bonds6

About N-butyl-N-methyl-2-(6-pyridin-4-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide

N-butyl-N-methyl-2-(6-pyridin-4-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide (PubChem CID 97446548) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-butyl-N-methyl-2-(6-pyridin-4-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-N-methyl-2-(6-pyridin-4-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide
PubChem CID97446548
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN-butyl-N-methyl-2-(6-pyridin-4-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide
SMILESCCCCN(C)C(=O)c1cnc(-c2noc3cc(-c4ccncc4)ccc23)s1
InChIInChI=1S/C21H20N4O2S/c1-3-4-11-25(2)21(26)18-13-23-20(28-18)19-16-6-5-15(12-17(16)27-24-19)14-7-9-22-10-8-14/h5-10,12-13H,3-4,11H2,1-2H3
InChIKeyKXYHVQFBWPHNKV-UHFFFAOYSA-N
XLogP4.89
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-2-(6-pyridin-4-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-butyl-N-methyl-2-(6-pyridin-4-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide (CID 97446548) is N-butyl-N-methyl-2-(6-pyridin-4-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-butyl-N-methyl-2-(6-pyridin-4-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-butyl-N-methyl-2-(6-pyridin-4-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide is CCCCN(C)C(=O)c1cnc(-c2noc3cc(-c4ccncc4)ccc23)s1.
What is the InChIKey of N-butyl-N-methyl-2-(6-pyridin-4-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is KXYHVQFBWPHNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-3-4-11-25(2)21(26)18-13-23-20(28-18)19-16-6-5-15(12-17(16)27-24-19)14-7-9-22-10-8-14/h5-10,12-13H,3-4,11H2,1-2H3.
What are the key properties of N-butyl-N-methyl-2-(6-pyridin-4-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide?
N-butyl-N-methyl-2-(6-pyridin-4-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-2-(6-pyridin-4-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 97446548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).