2-[[6-(4-ethyltriazol-1-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(oxolan-3-yl)acetamide

C17H19N5O2S2 — CID 177333335

IUPAC2-[[6-(4-ethyltriazol-1-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(oxolan-3-yl)acetamide
SMILESCCc1cn(-c2ccc3nc(SCC(=O)NC4CCOC4)sc3c2)nn1
InChIInChI=1S/C17H19N5O2S2/c1-2-11-8-22(21-20-11)13-3-4-14-15(7-13)26-17(19-14)25-10-16(23)18-12-5-6-24-9-12/h3-4,7-8,12H,2,5-6,9-10H2,1H3,(H,18,23)
InChIKeyOWFJAPPYIWKMSE-UHFFFAOYSA-N
MW389.51 g/mol
LogP2.44
Rot. Bonds6

About 2-[[6-(4-ethyltriazol-1-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(oxolan-3-yl)acetamide

2-[[6-(4-ethyltriazol-1-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(oxolan-3-yl)acetamide (PubChem CID 177333335) has the molecular formula C17H19N5O2S2 and a molecular weight of 389.51 g/mol. Its IUPAC name is 2-[[6-(4-ethyltriazol-1-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(oxolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[[6-(4-ethyltriazol-1-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(oxolan-3-yl)acetamide
PubChem CID177333335
Molecular FormulaC17H19N5O2S2
Molecular Weight389.51 g/mol
Exact Mass389.10
IUPAC Name2-[[6-(4-ethyltriazol-1-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(oxolan-3-yl)acetamide
SMILESCCc1cn(-c2ccc3nc(SCC(=O)NC4CCOC4)sc3c2)nn1
InChIInChI=1S/C17H19N5O2S2/c1-2-11-8-22(21-20-11)13-3-4-14-15(7-13)26-17(19-14)25-10-16(23)18-12-5-6-24-9-12/h3-4,7-8,12H,2,5-6,9-10H2,1H3,(H,18,23)
InChIKeyOWFJAPPYIWKMSE-UHFFFAOYSA-N
XLogP2.44
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-ethyltriazol-1-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(oxolan-3-yl)acetamide?
The IUPAC name of 2-[[6-(4-ethyltriazol-1-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(oxolan-3-yl)acetamide (CID 177333335) is 2-[[6-(4-ethyltriazol-1-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(oxolan-3-yl)acetamide.
What is the SMILES notation for 2-[[6-(4-ethyltriazol-1-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(oxolan-3-yl)acetamide?
The canonical SMILES for 2-[[6-(4-ethyltriazol-1-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(oxolan-3-yl)acetamide is CCc1cn(-c2ccc3nc(SCC(=O)NC4CCOC4)sc3c2)nn1.
What is the InChIKey of 2-[[6-(4-ethyltriazol-1-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(oxolan-3-yl)acetamide?
The InChIKey is OWFJAPPYIWKMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S2/c1-2-11-8-22(21-20-11)13-3-4-14-15(7-13)26-17(19-14)25-10-16(23)18-12-5-6-24-9-12/h3-4,7-8,12H,2,5-6,9-10H2,1H3,(H,18,23).
What are the key properties of 2-[[6-(4-ethyltriazol-1-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(oxolan-3-yl)acetamide?
2-[[6-(4-ethyltriazol-1-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(oxolan-3-yl)acetamide has a molecular weight of 389.51 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-ethyltriazol-1-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(oxolan-3-yl)acetamide is sourced from PubChem (CID 177333335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).