(3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide

C18H21ClN4O4S — CID 41066165

About (3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide

(3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 41066165) has the molecular formula C18H21ClN4O4S and a molecular weight of 424.91 g/mol. Its IUPAC name is (3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 41066165
• Molecular Formula: C18H21ClN4O4S
• Molecular Weight: 424.91 g/mol
• Exact Mass: 424.10
• IUPAC Name: (3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
• SMILES: COC[C@H](C)N1C[C@H](C(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)CC1=O
• InChI: InChI=1S/C18H21ClN4O4S/c1-11(9-26-2)23-8-12(7-16(23)24)17(25)20-18-22-21-15(28-18)10-27-14-5-3-13(19)4-6-14/h3-6,11-12H,7-10H2,1-2H3,(H,20,22,25)/t11-,12+/m0/s1
• InChIKey: IZCKYUPXOUSWKR-NWDGAFQWSA-N
• XLogP: 2.59
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.91
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 41066165) is (3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide is COC[C@H](C)N1C[C@H](C(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)CC1=O.

What is the InChIKey of (3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is IZCKYUPXOUSWKR-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H21ClN4O4S/c1-11(9-26-2)23-8-12(7-16(23)24)17(25)20-18-22-21-15(28-18)10-27-14-5-3-13(19)4-6-14/h3-6,11-12H,7-10H2,1-2H3,(H,20,22,25)/t11-,12+/m0/s1.

What are the key properties of (3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide?

(3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 424.91 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 41066165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).