3-[[(2S)-butan-2-yl]-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(furan-2-ylmethyl)propanamide

C22H28N4O2S — CID 7236814

About 3-[[(2S)-butan-2-yl]-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(furan-2-ylmethyl)propanamide

3-[[(2S)-butan-2-yl]-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(furan-2-ylmethyl)propanamide (PubChem CID 7236814) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 3-[[(2S)-butan-2-yl]-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[[(2S)-butan-2-yl]-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(furan-2-ylmethyl)propanamide
• PubChem CID: 7236814
• Molecular Formula: C22H28N4O2S
• Molecular Weight: 412.56 g/mol
• Exact Mass: 412.19
• IUPAC Name: 3-[[(2S)-butan-2-yl]-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(furan-2-ylmethyl)propanamide
• SMILES: CC[C@H](C)N(CCC(=O)NCc1ccco1)c1nc(Cc2ccc(C)cc2)ns1
• InChI: InChI=1S/C22H28N4O2S/c1-4-17(3)26(12-11-21(27)23-15-19-6-5-13-28-19)22-24-20(25-29-22)14-18-9-7-16(2)8-10-18/h5-10,13,17H,4,11-12,14-15H2,1-3H3,(H,23,27)/t17-/m0/s1
• InChIKey: LAVGWVDPZVHQIA-KRWDZBQOSA-N
• XLogP: 4.34
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.56
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-butan-2-yl]-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(furan-2-ylmethyl)propanamide?

The IUPAC name of 3-[[(2S)-butan-2-yl]-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(furan-2-ylmethyl)propanamide (CID 7236814) is 3-[[(2S)-butan-2-yl]-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(furan-2-ylmethyl)propanamide.

What is the SMILES notation for 3-[[(2S)-butan-2-yl]-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(furan-2-ylmethyl)propanamide?

The canonical SMILES for 3-[[(2S)-butan-2-yl]-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(furan-2-ylmethyl)propanamide is CC[C@H](C)N(CCC(=O)NCc1ccco1)c1nc(Cc2ccc(C)cc2)ns1.

What is the InChIKey of 3-[[(2S)-butan-2-yl]-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(furan-2-ylmethyl)propanamide?

The InChIKey is LAVGWVDPZVHQIA-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-4-17(3)26(12-11-21(27)23-15-19-6-5-13-28-19)22-24-20(25-29-22)14-18-9-7-16(2)8-10-18/h5-10,13,17H,4,11-12,14-15H2,1-3H3,(H,23,27)/t17-/m0/s1.

What are the key properties of 3-[[(2S)-butan-2-yl]-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(furan-2-ylmethyl)propanamide?

3-[[(2S)-butan-2-yl]-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(furan-2-ylmethyl)propanamide has a molecular weight of 412.56 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-butan-2-yl]-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 7236814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).