1-ethyl-N-(2-methoxyethyl)-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzotriazole-5-carboxamide

C19H20N6O3S — CID 9462932

IUPAC1-ethyl-N-(2-methoxyethyl)-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)N(CCOC)Cc3nnc(-c4cccs4)o3)ccc21
InChIInChI=1S/C19H20N6O3S/c1-3-25-15-7-6-13(11-14(15)20-23-25)19(26)24(8-9-27-2)12-17-21-22-18(28-17)16-5-4-10-29-16/h4-7,10-11H,3,8-9,12H2,1-2H3
InChIKeyYVCZNECKUCITJT-UHFFFAOYSA-N
MW412.48 g/mol
LogP2.85
Rot. Bonds8

About 1-ethyl-N-(2-methoxyethyl)-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzotriazole-5-carboxamide

1-ethyl-N-(2-methoxyethyl)-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzotriazole-5-carboxamide (PubChem CID 9462932) has the molecular formula C19H20N6O3S and a molecular weight of 412.48 g/mol. Its IUPAC name is 1-ethyl-N-(2-methoxyethyl)-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(2-methoxyethyl)-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzotriazole-5-carboxamide
PubChem CID9462932
Molecular FormulaC19H20N6O3S
Molecular Weight412.48 g/mol
Exact Mass412.13
IUPAC Name1-ethyl-N-(2-methoxyethyl)-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)N(CCOC)Cc3nnc(-c4cccs4)o3)ccc21
InChIInChI=1S/C19H20N6O3S/c1-3-25-15-7-6-13(11-14(15)20-23-25)19(26)24(8-9-27-2)12-17-21-22-18(28-17)16-5-4-10-29-16/h4-7,10-11H,3,8-9,12H2,1-2H3
InChIKeyYVCZNECKUCITJT-UHFFFAOYSA-N
XLogP2.85
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-ethoxy-3-methoxy-N-(2-methoxyethyl)-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide
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CID 8678585
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CID 8678589
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CID 7805849
(2R)-N-(2-methoxyethyl)-1-(thiophene-2-carbonyl)-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidine-2-carboxamide
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2-[2-methoxyethyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
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2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)-N-propyl-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]acetamide
CID 43037169
[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 3,5-dimethylbenzoate
CID 9229154
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(2R)-2-[2-methoxyethyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]-N-(methylcarbamoyl)propanamide
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CID 9375057

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(2-methoxyethyl)-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzotriazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-(2-methoxyethyl)-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzotriazole-5-carboxamide (CID 9462932) is 1-ethyl-N-(2-methoxyethyl)-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzotriazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-(2-methoxyethyl)-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzotriazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-(2-methoxyethyl)-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzotriazole-5-carboxamide is CCn1nnc2cc(C(=O)N(CCOC)Cc3nnc(-c4cccs4)o3)ccc21.
What is the InChIKey of 1-ethyl-N-(2-methoxyethyl)-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzotriazole-5-carboxamide?
The InChIKey is YVCZNECKUCITJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S/c1-3-25-15-7-6-13(11-14(15)20-23-25)19(26)24(8-9-27-2)12-17-21-22-18(28-17)16-5-4-10-29-16/h4-7,10-11H,3,8-9,12H2,1-2H3.
What are the key properties of 1-ethyl-N-(2-methoxyethyl)-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzotriazole-5-carboxamide?
1-ethyl-N-(2-methoxyethyl)-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzotriazole-5-carboxamide has a molecular weight of 412.48 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(2-methoxyethyl)-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzotriazole-5-carboxamide is sourced from PubChem (CID 9462932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).