(3S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

C19H20ClN5O3S — CID 40966304

About (3S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 40966304) has the molecular formula C19H20ClN5O3S and a molecular weight of 433.92 g/mol. Its IUPAC name is (3S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 40966304
• Molecular Formula: C19H20ClN5O3S
• Molecular Weight: 433.92 g/mol
• Exact Mass: 433.10
• IUPAC Name: (3S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
• SMILES: COCc1nnc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2)s1
• InChI: InChI=1S/C19H20ClN5O3S/c1-28-10-16-23-24-19(29-16)22-18(27)12-6-17(26)25(9-12)5-4-11-8-21-15-3-2-13(20)7-14(11)15/h2-3,7-8,12,21H,4-6,9-10H2,1H3,(H,22,24,27)/t12-/m0/s1
• InChIKey: QWFZROZEUYVMCE-LBPRGKRZSA-N
• XLogP: 2.85
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.92
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 40966304) is (3S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is COCc1nnc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2)s1.

What is the InChIKey of (3S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is QWFZROZEUYVMCE-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20ClN5O3S/c1-28-10-16-23-24-19(29-16)22-18(27)12-6-17(26)25(9-12)5-4-11-8-21-15-3-2-13(20)7-14(11)15/h2-3,7-8,12,21H,4-6,9-10H2,1H3,(H,22,24,27)/t12-/m0/s1.

What are the key properties of (3S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?

(3S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 433.92 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 40966304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).