3-ethoxy-N-(3H-isoindol-4-ylmethyl)-N-methyl-4-(1,2-thiazol-5-yl)benzamide

C22H21N3O2S — CID 167701457

IUPAC3-ethoxy-N-(3H-isoindol-4-ylmethyl)-N-methyl-4-(1,2-thiazol-5-yl)benzamide
SMILESCCOc1cc(C(=O)N(C)Cc2cccc3c2CN=C3)ccc1-c1ccns1
InChIInChI=1S/C22H21N3O2S/c1-3-27-20-11-15(7-8-18(20)21-9-10-24-28-21)22(26)25(2)14-17-6-4-5-16-12-23-13-19(16)17/h4-12H,3,13-14H2,1-2H3
InChIKeyYLJNIMWWAYCSCQ-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.41
Rot. Bonds6

About 3-ethoxy-N-(3H-isoindol-4-ylmethyl)-N-methyl-4-(1,2-thiazol-5-yl)benzamide

3-ethoxy-N-(3H-isoindol-4-ylmethyl)-N-methyl-4-(1,2-thiazol-5-yl)benzamide (PubChem CID 167701457) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 3-ethoxy-N-(3H-isoindol-4-ylmethyl)-N-methyl-4-(1,2-thiazol-5-yl)benzamide.

Molecular Properties

Compound Name3-ethoxy-N-(3H-isoindol-4-ylmethyl)-N-methyl-4-(1,2-thiazol-5-yl)benzamide
PubChem CID167701457
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name3-ethoxy-N-(3H-isoindol-4-ylmethyl)-N-methyl-4-(1,2-thiazol-5-yl)benzamide
SMILESCCOc1cc(C(=O)N(C)Cc2cccc3c2CN=C3)ccc1-c1ccns1
InChIInChI=1S/C22H21N3O2S/c1-3-27-20-11-15(7-8-18(20)21-9-10-24-28-21)22(26)25(2)14-17-6-4-5-16-12-23-13-19(16)17/h4-12H,3,13-14H2,1-2H3
InChIKeyYLJNIMWWAYCSCQ-UHFFFAOYSA-N
XLogP4.41
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-fluorophenyl)-N-(3H-isoindol-4-ylmethyl)-3-methoxy-N-methylbenzamide
CID 167538299
3-(fluoromethyl)-4-(3-fluorophenyl)-N-(3H-isoindol-4-ylmethyl)-N-methylbenzamide
CID 167643591
7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-isoindole-4-carboxylic acid
CID 167668443
3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-(1,3-thiazol-5-yl)benzamide
CID 165385443
4-(cyclopropanecarbonyl)-3-ethoxy-N-methyl-N-(1H-pyrrolo[3,4-c]pyridin-7-ylmethyl)benzamide
CID 167549405
3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrrolo[3,4-c]pyridin-7-yl]methyl]-N-methyl-4-phenylbenzamide
CID 167681187
7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-pyrrolo[3,4-c]pyridine-4-carboxylic acid
CID 167600153
methyl 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-pyrrolo[3,4-c]pyridine-4-carboxylate
CID 167619828
3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-pyridazin-4-ylbenzamide
CID 165385189
5-(3,5-difluorophenyl)-N-(3H-isoindol-4-ylmethyl)-6-methoxy-N-methylpyridine-2-carboxamide
CID 167569990
N-[(2-ethoxyphenyl)methyl]-3-iodo-N-methylbenzamide
CID 61026834
3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-(4-prop-1-ynylphenyl)benzamide
CID 165385234

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-(3H-isoindol-4-ylmethyl)-N-methyl-4-(1,2-thiazol-5-yl)benzamide?
The IUPAC name of 3-ethoxy-N-(3H-isoindol-4-ylmethyl)-N-methyl-4-(1,2-thiazol-5-yl)benzamide (CID 167701457) is 3-ethoxy-N-(3H-isoindol-4-ylmethyl)-N-methyl-4-(1,2-thiazol-5-yl)benzamide.
What is the SMILES notation for 3-ethoxy-N-(3H-isoindol-4-ylmethyl)-N-methyl-4-(1,2-thiazol-5-yl)benzamide?
The canonical SMILES for 3-ethoxy-N-(3H-isoindol-4-ylmethyl)-N-methyl-4-(1,2-thiazol-5-yl)benzamide is CCOc1cc(C(=O)N(C)Cc2cccc3c2CN=C3)ccc1-c1ccns1.
What is the InChIKey of 3-ethoxy-N-(3H-isoindol-4-ylmethyl)-N-methyl-4-(1,2-thiazol-5-yl)benzamide?
The InChIKey is YLJNIMWWAYCSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-3-27-20-11-15(7-8-18(20)21-9-10-24-28-21)22(26)25(2)14-17-6-4-5-16-12-23-13-19(16)17/h4-12H,3,13-14H2,1-2H3.
What are the key properties of 3-ethoxy-N-(3H-isoindol-4-ylmethyl)-N-methyl-4-(1,2-thiazol-5-yl)benzamide?
3-ethoxy-N-(3H-isoindol-4-ylmethyl)-N-methyl-4-(1,2-thiazol-5-yl)benzamide has a molecular weight of 391.50 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-(3H-isoindol-4-ylmethyl)-N-methyl-4-(1,2-thiazol-5-yl)benzamide is sourced from PubChem (CID 167701457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).