3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(2-pyridin-4-ylethyl)-1,2-benzoxazole-5-carboxamide

C25H20N4O3S — CID 97446455

IUPAC3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(2-pyridin-4-ylethyl)-1,2-benzoxazole-5-carboxamide
SMILESCOc1ccc(-c2nc(-c3noc4ccc(C(=O)NCCc5ccncc5)cc34)cs2)cc1
InChIInChI=1S/C25H20N4O3S/c1-31-19-5-2-17(3-6-19)25-28-21(15-33-25)23-20-14-18(4-7-22(20)32-29-23)24(30)27-13-10-16-8-11-26-12-9-16/h2-9,11-12,14-15H,10,13H2,1H3,(H,27,30)
InChIKeyNDZZJHYKQKNHND-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.99
Rot. Bonds7

About 3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(2-pyridin-4-ylethyl)-1,2-benzoxazole-5-carboxamide

3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(2-pyridin-4-ylethyl)-1,2-benzoxazole-5-carboxamide (PubChem CID 97446455) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(2-pyridin-4-ylethyl)-1,2-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(2-pyridin-4-ylethyl)-1,2-benzoxazole-5-carboxamide
PubChem CID97446455
Molecular FormulaC25H20N4O3S
Molecular Weight456.53 g/mol
Exact Mass456.13
IUPAC Name3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(2-pyridin-4-ylethyl)-1,2-benzoxazole-5-carboxamide
SMILESCOc1ccc(-c2nc(-c3noc4ccc(C(=O)NCCc5ccncc5)cc34)cs2)cc1
InChIInChI=1S/C25H20N4O3S/c1-31-19-5-2-17(3-6-19)25-28-21(15-33-25)23-20-14-18(4-7-22(20)32-29-23)24(30)27-13-10-16-8-11-26-12-9-16/h2-9,11-12,14-15H,10,13H2,1H3,(H,27,30)
InChIKeyNDZZJHYKQKNHND-UHFFFAOYSA-N
XLogP4.99
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-methyl-1,3-thiazol-4-yl)-N-(2-pyridin-4-ylethyl)-1,2-benzoxazole-5-carboxamide
CID 97446430
3-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]-N-(2-pyridin-4-ylethyl)-1,2-benzoxazole-5-carboxamide
CID 97446362
N-(2-hydroxyethyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide
CID 97361925
N-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide
CID 97361929
4-methoxy-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]benzamide
CID 55434098
5-amino-N-[2-(4-methoxyphenyl)ethyl]-3-pyridin-4-yl-1,2-oxazole-4-carboxamide
CID 91198346
2-(4-carbamoylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 117088936
N-(6-methyl-3-pyridinyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide
CID 97361918
N-[2-(4-methoxyphenyl)ethyl]naphthalene-2-carboxamide
CID 1343397
3-chloro-N-[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7119199
N-[2-(4-methoxyphenyl)ethyl]-3-(pyridin-4-ylamino)benzamide
CID 117092507
N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-4-methoxybenzamide
CID 1497766

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(2-pyridin-4-ylethyl)-1,2-benzoxazole-5-carboxamide?
The IUPAC name of 3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(2-pyridin-4-ylethyl)-1,2-benzoxazole-5-carboxamide (CID 97446455) is 3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(2-pyridin-4-ylethyl)-1,2-benzoxazole-5-carboxamide.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(2-pyridin-4-ylethyl)-1,2-benzoxazole-5-carboxamide?
The canonical SMILES for 3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(2-pyridin-4-ylethyl)-1,2-benzoxazole-5-carboxamide is COc1ccc(-c2nc(-c3noc4ccc(C(=O)NCCc5ccncc5)cc34)cs2)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(2-pyridin-4-ylethyl)-1,2-benzoxazole-5-carboxamide?
The InChIKey is NDZZJHYKQKNHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3S/c1-31-19-5-2-17(3-6-19)25-28-21(15-33-25)23-20-14-18(4-7-22(20)32-29-23)24(30)27-13-10-16-8-11-26-12-9-16/h2-9,11-12,14-15H,10,13H2,1H3,(H,27,30).
What are the key properties of 3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(2-pyridin-4-ylethyl)-1,2-benzoxazole-5-carboxamide?
3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(2-pyridin-4-ylethyl)-1,2-benzoxazole-5-carboxamide has a molecular weight of 456.53 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(2-pyridin-4-ylethyl)-1,2-benzoxazole-5-carboxamide is sourced from PubChem (CID 97446455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).