2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-benzoxazole-6-carboxamide

C22H21N3O4S — CID 24790304

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)N(C)Cc4nccs4)cc3o2)cc1OC
InChIInChI=1S/C22H21N3O4S/c1-25(13-21-23-8-9-30-21)22(26)15-5-6-16-18(12-15)29-20(24-16)11-14-4-7-17(27-2)19(10-14)28-3/h4-10,12H,11,13H2,1-3H3
InChIKeyKZJLYVZZERJNKI-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.16
Rot. Bonds7

About 2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-benzoxazole-6-carboxamide

2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-benzoxazole-6-carboxamide (PubChem CID 24790304) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
PubChem CID24790304
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)N(C)Cc4nccs4)cc3o2)cc1OC
InChIInChI=1S/C22H21N3O4S/c1-25(13-21-23-8-9-30-21)22(26)15-5-6-16-18(12-15)29-20(24-16)11-14-4-7-17(27-2)19(10-14)28-3/h4-10,12H,11,13H2,1-3H3
InChIKeyKZJLYVZZERJNKI-UHFFFAOYSA-N
XLogP4.16
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide
CID 56924986
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(2-methyl-1,3-benzoxazole-6-carbonyl)-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59603310
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-propan-2-yl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59603321
1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[(2-ethyl-1,3-benzoxazole-6-carbonyl)-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59603336
(2-Phenyl-1,3-benzoxazol-6-yl)-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840173
(2-Phenyl-1,3-benzoxazol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840610
2-(3,4-dimethoxybenzyl)-N-[3-(methylthio)propyl]-1,3-benzoxazole-6-carboxamide
CID 23723460
2-(2-fluorobenzyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
CID 24790230
[2-[(3,4-Dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone
CID 24790468
[2-[(3,4-Dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-(3,4-dimethylpiperazin-1-yl)methanone
CID 24791685
2-(3,4-dimethoxybenzyl)-N-[2-(2-pyridinyl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 24816669
2-[(3,4-dimethoxyphenyl)methyl]-N-(2-imidazol-1-ylethyl)-N-methyl-1,3-benzoxazole-6-carboxamide
CID 24817018

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-benzoxazole-6-carboxamide (CID 24790304) is 2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-benzoxazole-6-carboxamide is COc1ccc(Cc2nc3ccc(C(=O)N(C)Cc4nccs4)cc3o2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-benzoxazole-6-carboxamide?
The InChIKey is KZJLYVZZERJNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-25(13-21-23-8-9-30-21)22(26)15-5-6-16-18(12-15)29-20(24-16)11-14-4-7-17(27-2)19(10-14)28-3/h4-10,12H,11,13H2,1-3H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-benzoxazole-6-carboxamide?
2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-benzoxazole-6-carboxamide has a molecular weight of 423.49 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 24790304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).