N-(1,3-benzothiazol-2-ylmethyl)-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide

C18H15N5OS — CID 122133901

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc(-c2ccccc2)n1)NCc1nc2ccccc2s1
InChIInChI=1S/C18H15N5OS/c24-16(19-10-17-21-14-8-4-5-9-15(14)25-17)11-23-12-20-18(22-23)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,19,24)
InChIKeyYXUSHIJNHKSDIM-UHFFFAOYSA-N
MW349.42 g/mol
LogP2.87
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide

N-(1,3-benzothiazol-2-ylmethyl)-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide (PubChem CID 122133901) has the molecular formula C18H15N5OS and a molecular weight of 349.42 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide
PubChem CID122133901
Molecular FormulaC18H15N5OS
Molecular Weight349.42 g/mol
Exact Mass349.10
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc(-c2ccccc2)n1)NCc1nc2ccccc2s1
InChIInChI=1S/C18H15N5OS/c24-16(19-10-17-21-14-8-4-5-9-15(14)25-17)11-23-12-20-18(22-23)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,19,24)
InChIKeyYXUSHIJNHKSDIM-UHFFFAOYSA-N
XLogP2.87
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-2-propan-2-ylsulfanylacetamide
CID 31848340
N-(1,3-benzothiazol-2-ylmethyl)-4-(5-phenyl-1,3-oxazol-2-yl)butanamide
CID 39703940
N-(1,3-benzothiazol-2-ylmethyl)-2-ethoxyacetamide
CID 60657144
4-amino-N-(1,3-benzothiazol-2-ylmethyl)butanamide
CID 61248575
N-(1,3-benzothiazol-2-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 60730154
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
N-(1,3-benzothiazol-2-ylmethyl)-2-(2-oxo-3-propylbenzimidazol-1-yl)acetamide
CID 18110836
N-(1,3-benzothiazol-2-ylmethyl)-2-(2-methoxyethoxy)acetamide
CID 103601969
N-(1,3-benzothiazol-2-ylmethyl)-2-(2,6-dichlorophenyl)acetamide
CID 2557871
N-(1,3-benzothiazol-2-ylmethyl)-2,5-dimethylpyrazole-3-carboxamide
CID 11637801
N-(1,3-benzothiazol-2-ylmethyl)-2-(1-phenylpyrazol-4-yl)acetamide
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CID 18110654

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide (CID 122133901) is N-(1,3-benzothiazol-2-ylmethyl)-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide is O=C(Cn1cnc(-c2ccccc2)n1)NCc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide?
The InChIKey is YXUSHIJNHKSDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5OS/c24-16(19-10-17-21-14-8-4-5-9-15(14)25-17)11-23-12-20-18(22-23)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,19,24).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide?
N-(1,3-benzothiazol-2-ylmethyl)-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide has a molecular weight of 349.42 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 122133901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).