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

C21H18N6O3S — CID 10873749

IUPACN-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-(2,4-dioxopentan-3-yl)benzamide
SMILESCC(=O)C(C(C)=O)N(C(=O)c1ccccc1)c1nnc(Cn2nnc3ccccc32)s1
InChIInChI=1S/C21H18N6O3S/c1-13(28)19(14(2)29)27(20(30)15-8-4-3-5-9-15)21-24-23-18(31-21)12-26-17-11-7-6-10-16(17)22-25-26/h3-11,19H,12H2,1-2H3
InChIKeyCSVQJUPQSMDVBZ-UHFFFAOYSA-N
MW434.48 g/mol
LogP2.52
Rot. Bonds7

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

N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-(2,4-dioxopentan-3-yl)benzamide (PubChem CID 10873749) has the molecular formula C21H18N6O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-(2,4-dioxopentan-3-yl)benzamide.

Molecular Properties

Compound NameN-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-(2,4-dioxopentan-3-yl)benzamide
PubChem CID10873749
Molecular FormulaC21H18N6O3S
Molecular Weight434.48 g/mol
Exact Mass434.12
IUPAC NameN-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-(2,4-dioxopentan-3-yl)benzamide
SMILESCC(=O)C(C(C)=O)N(C(=O)c1ccccc1)c1nnc(Cn2nnc3ccccc32)s1
InChIInChI=1S/C21H18N6O3S/c1-13(28)19(14(2)29)27(20(30)15-8-4-3-5-9-15)21-24-23-18(31-21)12-26-17-11-7-6-10-16(17)22-25-26/h3-11,19H,12H2,1-2H3
InChIKeyCSVQJUPQSMDVBZ-UHFFFAOYSA-N
XLogP2.52
TPSA110.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-3-methylbutanamide
CID 857951
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-ethyl-2-methoxybenzamide
CID 1440694
(2R)-N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-(2-methylpropyl)oxolane-2-carboxamide
CID 7383409
N-(benzotriazol-1-ylmethyl)-N-benzylbenzamide
CID 3739588
[4-(benzotriazol-1-ylmethyl)phenyl] acetate
CID 89269393
4-(benzotriazol-1-ylmethyl)-N-butyl-N-phenylbenzamide
CID 36667910
3-(benzotriazol-1-yl)-1-phenylpropan-1-one
CID 3759222
4-(benzotriazol-1-ylmethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylbenzamide
CID 43057973
4-(benzotriazol-1-ylmethyl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
CID 43060750
1,3-bis(benzotriazol-1-ylmethyl)-1,3-dimethylurea
CID 3839558
(2S)-3-(benzotriazol-1-yl)-2-methylpropanamide
CID 139088366

Frequently Asked Questions

What is the IUPAC name of N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-(2,4-dioxopentan-3-yl)benzamide?
The IUPAC name of N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-(2,4-dioxopentan-3-yl)benzamide (CID 10873749) is N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-(2,4-dioxopentan-3-yl)benzamide.
What is the SMILES notation for N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-(2,4-dioxopentan-3-yl)benzamide?
The canonical SMILES for N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-(2,4-dioxopentan-3-yl)benzamide is CC(=O)C(C(C)=O)N(C(=O)c1ccccc1)c1nnc(Cn2nnc3ccccc32)s1.
What is the InChIKey of N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-(2,4-dioxopentan-3-yl)benzamide?
The InChIKey is CSVQJUPQSMDVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3S/c1-13(28)19(14(2)29)27(20(30)15-8-4-3-5-9-15)21-24-23-18(31-21)12-26-17-11-7-6-10-16(17)22-25-26/h3-11,19H,12H2,1-2H3.
What are the key properties of N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-(2,4-dioxopentan-3-yl)benzamide?
N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-(2,4-dioxopentan-3-yl)benzamide has a molecular weight of 434.48 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-(2,4-dioxopentan-3-yl)benzamide is sourced from PubChem (CID 10873749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).