(2R)-N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C20H21ClN4O3S2 — CID 2589219

About (2R)-N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

(2R)-N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 2589219) has the molecular formula C20H21ClN4O3S2 and a molecular weight of 465.00 g/mol. Its IUPAC name is (2R)-N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• PubChem CID: 2589219
• Molecular Formula: C20H21ClN4O3S2
• Molecular Weight: 465.00 g/mol
• Exact Mass: 464.07
• IUPAC Name: (2R)-N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• SMILES: CCOc1ccccc1Nc1nnc(S[C@H](C)C(=O)Nc2cc(Cl)ccc2OC)s1
• InChI: InChI=1S/C20H21ClN4O3S2/c1-4-28-17-8-6-5-7-14(17)23-19-24-25-20(30-19)29-12(2)18(26)22-15-11-13(21)9-10-16(15)27-3/h5-12H,4H2,1-3H3,(H,22,26)(H,23,24)/t12-/m1/s1
• InChIKey: VLOQKWIJWYTKNU-GFCCVEGCSA-N
• XLogP: 5.46
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.00
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The IUPAC name of (2R)-N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 2589219) is (2R)-N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

What is the SMILES notation for (2R)-N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The canonical SMILES for (2R)-N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is CCOc1ccccc1Nc1nnc(S[C@H](C)C(=O)Nc2cc(Cl)ccc2OC)s1.

What is the InChIKey of (2R)-N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The InChIKey is VLOQKWIJWYTKNU-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21ClN4O3S2/c1-4-28-17-8-6-5-7-14(17)23-19-24-25-20(30-19)29-12(2)18(26)22-15-11-13(21)9-10-16(15)27-3/h5-12H,4H2,1-3H3,(H,22,26)(H,23,24)/t12-/m1/s1.

What are the key properties of (2R)-N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

(2R)-N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 465.00 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 2589219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).