N-[(4-chlorophenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide

C17H16ClN5O2S — CID 53053993

About N-[(4-chlorophenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide

N-[(4-chlorophenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (PubChem CID 53053993) has the molecular formula C17H16ClN5O2S and a molecular weight of 389.87 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
• PubChem CID: 53053993
• Molecular Formula: C17H16ClN5O2S
• Molecular Weight: 389.87 g/mol
• Exact Mass: 389.07
• IUPAC Name: N-[(4-chlorophenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
• SMILES: O=C(NCc1ccc(Cl)cc1)c1cc(=O)nc2sc(N3CCCC3)nn12
• InChI: InChI=1S/C17H16ClN5O2S/c18-12-5-3-11(4-6-12)10-19-15(25)13-9-14(24)20-16-23(13)21-17(26-16)22-7-1-2-8-22/h3-6,9H,1-2,7-8,10H2,(H,19,25)
• InChIKey: BTXXWFOPJDNJSK-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 79.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.87
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (CID 53053993) is N-[(4-chlorophenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is O=C(NCc1ccc(Cl)cc1)c1cc(=O)nc2sc(N3CCCC3)nn12.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?

The InChIKey is BTXXWFOPJDNJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2S/c18-12-5-3-11(4-6-12)10-19-15(25)13-9-14(24)20-16-23(13)21-17(26-16)22-7-1-2-8-22/h3-6,9H,1-2,7-8,10H2,(H,19,25).

What are the key properties of N-[(4-chlorophenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?

N-[(4-chlorophenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide has a molecular weight of 389.87 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 53053993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).