N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide

C20H21N5O2S3 — CID 20939393

About N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide

N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide (PubChem CID 20939393) has the molecular formula C20H21N5O2S3 and a molecular weight of 459.62 g/mol. Its IUPAC name is N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide
• PubChem CID: 20939393
• Molecular Formula: C20H21N5O2S3
• Molecular Weight: 459.62 g/mol
• Exact Mass: 459.09
• IUPAC Name: N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide
• SMILES: CCc1nn2c(=O)cc(CSc3nc4ccc(NC(=O)CC(C)C)cc4s3)nc2s1
• InChI: InChI=1S/C20H21N5O2S3/c1-4-17-24-25-18(27)9-13(22-19(25)30-17)10-28-20-23-14-6-5-12(8-15(14)29-20)21-16(26)7-11(2)3/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,21,26)
• InChIKey: PUYATPDYSZXPEC-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 89.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.62
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide?

The IUPAC name of N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide (CID 20939393) is N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide.

What is the SMILES notation for N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide?

The canonical SMILES for N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide is CCc1nn2c(=O)cc(CSc3nc4ccc(NC(=O)CC(C)C)cc4s3)nc2s1.

What is the InChIKey of N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide?

The InChIKey is PUYATPDYSZXPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S3/c1-4-17-24-25-18(27)9-13(22-19(25)30-17)10-28-20-23-14-6-5-12(8-15(14)29-20)21-16(26)7-11(2)3/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,21,26).

What are the key properties of N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide?

N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide has a molecular weight of 459.62 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide is sourced from PubChem (CID 20939393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).