N-(1,3-benzothiazol-2-ylmethyl)-N,1-dimethylbenzotriazole-5-carboxamide

C17H15N5OS — CID 166194965

IUPACN-(1,3-benzothiazol-2-ylmethyl)-N,1-dimethylbenzotriazole-5-carboxamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)c1ccc2c(c1)nnn2C
InChIInChI=1S/C17H15N5OS/c1-21(10-16-18-12-5-3-4-6-15(12)24-16)17(23)11-7-8-14-13(9-11)19-20-22(14)2/h3-9H,10H2,1-2H3
InChIKeyRFKUCJCVTNBXIE-UHFFFAOYSA-N
MW337.41 g/mol
LogP2.85
Rot. Bonds3

About N-(1,3-benzothiazol-2-ylmethyl)-N,1-dimethylbenzotriazole-5-carboxamide

N-(1,3-benzothiazol-2-ylmethyl)-N,1-dimethylbenzotriazole-5-carboxamide (PubChem CID 166194965) has the molecular formula C17H15N5OS and a molecular weight of 337.41 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-N,1-dimethylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-N,1-dimethylbenzotriazole-5-carboxamide
PubChem CID166194965
Molecular FormulaC17H15N5OS
Molecular Weight337.41 g/mol
Exact Mass337.10
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-N,1-dimethylbenzotriazole-5-carboxamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)c1ccc2c(c1)nnn2C
InChIInChI=1S/C17H15N5OS/c1-21(10-16-18-12-5-3-4-6-15(12)24-16)17(23)11-7-8-14-13(9-11)19-20-22(14)2/h3-9H,10H2,1-2H3
InChIKeyRFKUCJCVTNBXIE-UHFFFAOYSA-N
XLogP2.85
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N,1-dimethylbenzotriazole-5-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N,1-dimethylbenzotriazole-5-carboxamide (CID 166194965) is N-(1,3-benzothiazol-2-ylmethyl)-N,1-dimethylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-N,1-dimethylbenzotriazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-N,1-dimethylbenzotriazole-5-carboxamide is CN(Cc1nc2ccccc2s1)C(=O)c1ccc2c(c1)nnn2C.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-N,1-dimethylbenzotriazole-5-carboxamide?
The InChIKey is RFKUCJCVTNBXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS/c1-21(10-16-18-12-5-3-4-6-15(12)24-16)17(23)11-7-8-14-13(9-11)19-20-22(14)2/h3-9H,10H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-N,1-dimethylbenzotriazole-5-carboxamide?
N-(1,3-benzothiazol-2-ylmethyl)-N,1-dimethylbenzotriazole-5-carboxamide has a molecular weight of 337.41 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-N,1-dimethylbenzotriazole-5-carboxamide is sourced from PubChem (CID 166194965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).