(3R)-1-[(2R)-1-methoxypropan-2-yl]-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

C18H22N4O3S2 — CID 9373803

About (3R)-1-[(2R)-1-methoxypropan-2-yl]-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

(3R)-1-[(2R)-1-methoxypropan-2-yl]-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 9373803) has the molecular formula C18H22N4O3S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is (3R)-1-[(2R)-1-methoxypropan-2-yl]-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[(2R)-1-methoxypropan-2-yl]-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
• PubChem CID: 9373803
• Molecular Formula: C18H22N4O3S2
• Molecular Weight: 406.53 g/mol
• Exact Mass: 406.11
• IUPAC Name: (3R)-1-[(2R)-1-methoxypropan-2-yl]-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
• SMILES: COC[C@@H](C)N1C[C@H](C(=O)Nc2nnc(CSc3ccccc3)s2)CC1=O
• InChI: InChI=1S/C18H22N4O3S2/c1-12(10-25-2)22-9-13(8-16(22)23)17(24)19-18-21-20-15(27-18)11-26-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H,19,21,24)/t12-,13-/m1/s1
• InChIKey: JPSOUSXHKNTYMB-CHWSQXEVSA-N
• XLogP: 2.65
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.53
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2R)-1-methoxypropan-2-yl]-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-1-[(2R)-1-methoxypropan-2-yl]-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (CID 9373803) is (3R)-1-[(2R)-1-methoxypropan-2-yl]-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-1-[(2R)-1-methoxypropan-2-yl]-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-1-[(2R)-1-methoxypropan-2-yl]-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is COC[C@@H](C)N1C[C@H](C(=O)Nc2nnc(CSc3ccccc3)s2)CC1=O.

What is the InChIKey of (3R)-1-[(2R)-1-methoxypropan-2-yl]-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?

The InChIKey is JPSOUSXHKNTYMB-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H22N4O3S2/c1-12(10-25-2)22-9-13(8-16(22)23)17(24)19-18-21-20-15(27-18)11-26-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H,19,21,24)/t12-,13-/m1/s1.

What are the key properties of (3R)-1-[(2R)-1-methoxypropan-2-yl]-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?

(3R)-1-[(2R)-1-methoxypropan-2-yl]-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(2R)-1-methoxypropan-2-yl]-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 9373803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).