2-[(4-methoxyphenyl)methyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide

C22H21N3O3S — CID 24816935

IUPAC2-[(4-methoxyphenyl)methyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)N(C)C(C)c4nccs4)cc3o2)cc1
InChIInChI=1S/C22H21N3O3S/c1-14(21-23-10-11-29-21)25(2)22(26)16-6-9-18-19(13-16)28-20(24-18)12-15-4-7-17(27-3)8-5-15/h4-11,13-14H,12H2,1-3H3
InChIKeyGHUBUQKARKVDMQ-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.72
Rot. Bonds6

About 2-[(4-methoxyphenyl)methyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide

2-[(4-methoxyphenyl)methyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 24816935) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide
PubChem CID24816935
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name2-[(4-methoxyphenyl)methyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)N(C)C(C)c4nccs4)cc3o2)cc1
InChIInChI=1S/C22H21N3O3S/c1-14(21-23-10-11-29-21)25(2)22(26)16-6-9-18-19(13-16)28-20(24-18)12-15-4-7-17(27-3)8-5-15/h4-11,13-14H,12H2,1-3H3
InChIKeyGHUBUQKARKVDMQ-UHFFFAOYSA-N
XLogP4.72
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide (CID 24816935) is 2-[(4-methoxyphenyl)methyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide is COc1ccc(Cc2nc3ccc(C(=O)N(C)C(C)c4nccs4)cc3o2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is GHUBUQKARKVDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-14(21-23-10-11-29-21)25(2)22(26)16-6-9-18-19(13-16)28-20(24-18)12-15-4-7-17(27-3)8-5-15/h4-11,13-14H,12H2,1-3H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide?
2-[(4-methoxyphenyl)methyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 24816935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).