2-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-methyl-1,3,4-oxadiazole

C17H14N4OS2 — CID 46925871

IUPAC2-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(-c2sc3c(c2-c2nc4ccccc4s2)CCNC3)o1
InChIInChI=1S/C17H14N4OS2/c1-9-20-21-16(22-9)15-14(10-6-7-18-8-13(10)23-15)17-19-11-4-2-3-5-12(11)24-17/h2-5,18H,6-8H2,1H3
InChIKeyBECQRLMCLMVFDV-UHFFFAOYSA-N
MW354.46 g/mol
LogP4.03
Rot. Bonds2

About 2-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-methyl-1,3,4-oxadiazole

2-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-methyl-1,3,4-oxadiazole (PubChem CID 46925871) has the molecular formula C17H14N4OS2 and a molecular weight of 354.46 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-methyl-1,3,4-oxadiazole
PubChem CID46925871
Molecular FormulaC17H14N4OS2
Molecular Weight354.46 g/mol
Exact Mass354.06
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(-c2sc3c(c2-c2nc4ccccc4s2)CCNC3)o1
InChIInChI=1S/C17H14N4OS2/c1-9-20-21-16(22-9)15-14(10-6-7-18-8-13(10)23-15)17-19-11-4-2-3-5-12(11)24-17/h2-5,18H,6-8H2,1H3
InChIKeyBECQRLMCLMVFDV-UHFFFAOYSA-N
XLogP4.03
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-methyl-1,3,4-oxadiazole (CID 46925871) is 2-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-methyl-1,3,4-oxadiazole is Cc1nnc(-c2sc3c(c2-c2nc4ccccc4s2)CCNC3)o1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is BECQRLMCLMVFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS2/c1-9-20-21-16(22-9)15-14(10-6-7-18-8-13(10)23-15)17-19-11-4-2-3-5-12(11)24-17/h2-5,18H,6-8H2,1H3.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-methyl-1,3,4-oxadiazole?
2-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 354.46 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 46925871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).