1-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)triazole-4-carboxamide

C18H15N5O2S — CID 31031821

IUPAC1-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)triazole-4-carboxamide
SMILESCOc1ccc2nc(NC(=O)c3cn(Cc4ccccc4)nn3)sc2c1
InChIInChI=1S/C18H15N5O2S/c1-25-13-7-8-14-16(9-13)26-18(19-14)20-17(24)15-11-23(22-21-15)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,19,20,24)
InChIKeyDVXGMAVRYWYONC-UHFFFAOYSA-N
MW365.42 g/mol
LogP3.20
Rot. Bonds5

About 1-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)triazole-4-carboxamide

1-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)triazole-4-carboxamide (PubChem CID 31031821) has the molecular formula C18H15N5O2S and a molecular weight of 365.42 g/mol. Its IUPAC name is 1-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)triazole-4-carboxamide
PubChem CID31031821
Molecular FormulaC18H15N5O2S
Molecular Weight365.42 g/mol
Exact Mass365.09
IUPAC Name1-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)triazole-4-carboxamide
SMILESCOc1ccc2nc(NC(=O)c3cn(Cc4ccccc4)nn3)sc2c1
InChIInChI=1S/C18H15N5O2S/c1-25-13-7-8-14-16(9-13)26-18(19-14)20-17(24)15-11-23(22-21-15)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,19,20,24)
InChIKeyDVXGMAVRYWYONC-UHFFFAOYSA-N
XLogP3.20
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenyltriazole-4-carboxamide
CID 43066318
1-benzyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)triazole-4-carboxamide
CID 18152907
2-[4-(1,3-benzothiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66290603
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyl]benzamide
CID 91335241
4-chloro-1-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
CID 39855114
N-(6-methoxy-1,3-benzothiazol-2-yl)-1H-indole-3-carboxamide
CID 43952217
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 1346004
2-benzamido-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 35871469
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)benzamide
CID 3515602
2-acetamido-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 39046251
1-benzyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide
CID 18152035

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)triazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)triazole-4-carboxamide (CID 31031821) is 1-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)triazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)triazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)triazole-4-carboxamide is COc1ccc2nc(NC(=O)c3cn(Cc4ccccc4)nn3)sc2c1.
What is the InChIKey of 1-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)triazole-4-carboxamide?
The InChIKey is DVXGMAVRYWYONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2S/c1-25-13-7-8-14-16(9-13)26-18(19-14)20-17(24)15-11-23(22-21-15)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,19,20,24).
What are the key properties of 1-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)triazole-4-carboxamide?
1-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)triazole-4-carboxamide has a molecular weight of 365.42 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)triazole-4-carboxamide is sourced from PubChem (CID 31031821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).