2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(2-hydroxyethylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide

C22H31F2N5O3S — CID 25010391

About 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(2-hydroxyethylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide

2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(2-hydroxyethylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide (PubChem CID 25010391) has the molecular formula C22H31F2N5O3S and a molecular weight of 483.59 g/mol. Its IUPAC name is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(2-hydroxyethylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide.

Molecular Properties

• Compound Name: 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(2-hydroxyethylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide
• PubChem CID: 25010391
• Molecular Formula: C22H31F2N5O3S
• Molecular Weight: 483.59 g/mol
• Exact Mass: 483.21
• IUPAC Name: 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(2-hydroxyethylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide
• SMILES: CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nnc(C(C)(C)CCNCCO)s1
• InChI: InChI=1S/C22H31F2N5O3S/c1-4-5-17(26-18(31)12-14-10-15(23)13-16(24)11-14)19(32)27-21-29-28-20(33-21)22(2,3)6-7-25-8-9-30/h10-11,13,17,25,30H,4-9,12H2,1-3H3,(H,26,31)(H,27,29,32)
• InChIKey: XHRTVMICTUGRLO-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 116.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.59
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(2-hydroxyethylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide?

The IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(2-hydroxyethylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide (CID 25010391) is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(2-hydroxyethylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide.

What is the SMILES notation for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(2-hydroxyethylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide?

The canonical SMILES for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(2-hydroxyethylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide is CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nnc(C(C)(C)CCNCCO)s1.

What is the InChIKey of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(2-hydroxyethylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide?

The InChIKey is XHRTVMICTUGRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N5O3S/c1-4-5-17(26-18(31)12-14-10-15(23)13-16(24)11-14)19(32)27-21-29-28-20(33-21)22(2,3)6-7-25-8-9-30/h10-11,13,17,25,30H,4-9,12H2,1-3H3,(H,26,31)(H,27,29,32).

What are the key properties of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(2-hydroxyethylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide?

2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(2-hydroxyethylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide has a molecular weight of 483.59 g/mol, XLogP of 2.53, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(2-hydroxyethylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide is sourced from PubChem (CID 25010391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).