N-butyl-N-(oxolan-3-ylmethyl)-1,3-benzothiazole-6-carboxamide

C17H22N2O2S — CID 42796182

IUPACN-butyl-N-(oxolan-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
SMILESCCCCN(CC1CCOC1)C(=O)c1ccc2ncsc2c1
InChIInChI=1S/C17H22N2O2S/c1-2-3-7-19(10-13-6-8-21-11-13)17(20)14-4-5-15-16(9-14)22-12-18-15/h4-5,9,12-13H,2-3,6-8,10-11H2,1H3
InChIKeyRNQVUBBQSUJBSB-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.58
Rot. Bonds6

About N-butyl-N-(oxolan-3-ylmethyl)-1,3-benzothiazole-6-carboxamide

N-butyl-N-(oxolan-3-ylmethyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 42796182) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is N-butyl-N-(oxolan-3-ylmethyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-butyl-N-(oxolan-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
PubChem CID42796182
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC NameN-butyl-N-(oxolan-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
SMILESCCCCN(CC1CCOC1)C(=O)c1ccc2ncsc2c1
InChIInChI=1S/C17H22N2O2S/c1-2-3-7-19(10-13-6-8-21-11-13)17(20)14-4-5-15-16(9-14)22-12-18-15/h4-5,9,12-13H,2-3,6-8,10-11H2,1H3
InChIKeyRNQVUBBQSUJBSB-UHFFFAOYSA-N
XLogP3.58
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(oxolan-3-ylmethyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-butyl-N-(oxolan-3-ylmethyl)-1,3-benzothiazole-6-carboxamide (CID 42796182) is N-butyl-N-(oxolan-3-ylmethyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-butyl-N-(oxolan-3-ylmethyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-butyl-N-(oxolan-3-ylmethyl)-1,3-benzothiazole-6-carboxamide is CCCCN(CC1CCOC1)C(=O)c1ccc2ncsc2c1.
What is the InChIKey of N-butyl-N-(oxolan-3-ylmethyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is RNQVUBBQSUJBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-2-3-7-19(10-13-6-8-21-11-13)17(20)14-4-5-15-16(9-14)22-12-18-15/h4-5,9,12-13H,2-3,6-8,10-11H2,1H3.
What are the key properties of N-butyl-N-(oxolan-3-ylmethyl)-1,3-benzothiazole-6-carboxamide?
N-butyl-N-(oxolan-3-ylmethyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 318.44 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(oxolan-3-ylmethyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 42796182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).