(2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide

C17H19ClN4OS2 — CID 8642922

About (2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide

(2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide (PubChem CID 8642922) has the molecular formula C17H19ClN4OS2 and a molecular weight of 394.95 g/mol. Its IUPAC name is (2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide
• PubChem CID: 8642922
• Molecular Formula: C17H19ClN4OS2
• Molecular Weight: 394.95 g/mol
• Exact Mass: 394.07
• IUPAC Name: (2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide
• SMILES: CC[C@@H](C)n1nccc1NC(=O)[C@@H](C)Sc1nc2cc(Cl)ccc2s1
• InChI: InChI=1S/C17H19ClN4OS2/c1-4-10(2)22-15(7-8-19-22)21-16(23)11(3)24-17-20-13-9-12(18)5-6-14(13)25-17/h5-11H,4H2,1-3H3,(H,21,23)/t10-,11-/m1/s1
• InChIKey: MPWALQOAKIGTHX-GHMZBOCLSA-N
• XLogP: 5.24
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.95
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide?

The IUPAC name of (2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide (CID 8642922) is (2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide.

What is the SMILES notation for (2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide?

The canonical SMILES for (2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide is CC[C@@H](C)n1nccc1NC(=O)[C@@H](C)Sc1nc2cc(Cl)ccc2s1.

What is the InChIKey of (2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide?

The InChIKey is MPWALQOAKIGTHX-GHMZBOCLSA-N. The full InChI is InChI=1S/C17H19ClN4OS2/c1-4-10(2)22-15(7-8-19-22)21-16(23)11(3)24-17-20-13-9-12(18)5-6-14(13)25-17/h5-11H,4H2,1-3H3,(H,21,23)/t10-,11-/m1/s1.

What are the key properties of (2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide?

(2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide has a molecular weight of 394.95 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 8642922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).