N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-2-methoxybenzamide

C19H18N6O2S — CID 1440694

IUPACN-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-2-methoxybenzamide
SMILESCCN(C(=O)c1ccccc1OC)c1nnc(Cn2nnc3ccccc32)s1
InChIInChI=1S/C19H18N6O2S/c1-3-24(18(26)13-8-4-7-11-16(13)27-2)19-22-21-17(28-19)12-25-15-10-6-5-9-14(15)20-23-25/h4-11H,3,12H2,1-2H3
InChIKeyRUXUQSZSJDQIOE-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.01
Rot. Bonds6

About N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-2-methoxybenzamide

N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-2-methoxybenzamide (PubChem CID 1440694) has the molecular formula C19H18N6O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-2-methoxybenzamide.

Molecular Properties

Compound NameN-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-2-methoxybenzamide
PubChem CID1440694
Molecular FormulaC19H18N6O2S
Molecular Weight394.46 g/mol
Exact Mass394.12
IUPAC NameN-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-2-methoxybenzamide
SMILESCCN(C(=O)c1ccccc1OC)c1nnc(Cn2nnc3ccccc32)s1
InChIInChI=1S/C19H18N6O2S/c1-3-24(18(26)13-8-4-7-11-16(13)27-2)19-22-21-17(28-19)12-25-15-10-6-5-9-14(15)20-23-25/h4-11H,3,12H2,1-2H3
InChIKeyRUXUQSZSJDQIOE-UHFFFAOYSA-N
XLogP3.01
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylpentanamide
CID 3206734
N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-(2,4-dioxopentan-3-yl)benzamide
CID 10873749
(2R)-N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-(2-methylpropyl)oxolane-2-carboxamide
CID 7383409
4-(benzotriazol-1-ylmethyl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
CID 43060750
2-(benzotriazol-1-yl)-N-[(Z)-1-(2-methoxyphenyl)ethylideneamino]acetamide
CID 8975052
1-[(2,4,6-trimethoxyphenyl)methyl]benzotriazole
CID 3839350
N-(benzotriazol-1-ylmethyl)-2-methoxyaniline
CID 708613
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-ethyl-2-methoxybenzamide
CID 22433390
4-(benzotriazol-1-ylmethyl)-2-methoxyphenol
CID 6498136
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 43960021
3-(benzotriazol-1-ylmethyl)-6-[(Z)-2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 92973272
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-methoxy-N-(2-methoxyethyl)benzamide
CID 3212617

Frequently Asked Questions

What is the IUPAC name of N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-2-methoxybenzamide?
The IUPAC name of N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-2-methoxybenzamide (CID 1440694) is N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-2-methoxybenzamide.
What is the SMILES notation for N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-2-methoxybenzamide?
The canonical SMILES for N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-2-methoxybenzamide is CCN(C(=O)c1ccccc1OC)c1nnc(Cn2nnc3ccccc32)s1.
What is the InChIKey of N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-2-methoxybenzamide?
The InChIKey is RUXUQSZSJDQIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S/c1-3-24(18(26)13-8-4-7-11-16(13)27-2)19-22-21-17(28-19)12-25-15-10-6-5-9-14(15)20-23-25/h4-11H,3,12H2,1-2H3.
What are the key properties of N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-2-methoxybenzamide?
N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-2-methoxybenzamide has a molecular weight of 394.46 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-2-methoxybenzamide is sourced from PubChem (CID 1440694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).