N-[(2R)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]heptanamide

C22H31ClN4O2S — CID 93010886

About N-[(2R)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]heptanamide

N-[(2R)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]heptanamide (PubChem CID 93010886) has the molecular formula C22H31ClN4O2S and a molecular weight of 451.04 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]heptanamide.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]heptanamide
• PubChem CID: 93010886
• Molecular Formula: C22H31ClN4O2S
• Molecular Weight: 451.04 g/mol
• Exact Mass: 450.19
• IUPAC Name: N-[(2R)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]heptanamide
• SMILES: CCCCCCC(=O)N(CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)[C@H](C)CC
• InChI: InChI=1S/C22H31ClN4O2S/c1-4-6-7-8-9-20(29)27(16(3)5-2)15-14-19(28)24-22-26-25-21(30-22)17-10-12-18(23)13-11-17/h10-13,16H,4-9,14-15H2,1-3H3,(H,24,26,28)/t16-/m1/s1
• InChIKey: SERFQQRZVLBMNQ-MRXNPFEDSA-N
• XLogP: 5.78
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.04
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]heptanamide?

The IUPAC name of N-[(2R)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]heptanamide (CID 93010886) is N-[(2R)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]heptanamide.

What is the SMILES notation for N-[(2R)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]heptanamide?

The canonical SMILES for N-[(2R)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]heptanamide is CCCCCCC(=O)N(CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)[C@H](C)CC.

What is the InChIKey of N-[(2R)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]heptanamide?

The InChIKey is SERFQQRZVLBMNQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H31ClN4O2S/c1-4-6-7-8-9-20(29)27(16(3)5-2)15-14-19(28)24-22-26-25-21(30-22)17-10-12-18(23)13-11-17/h10-13,16H,4-9,14-15H2,1-3H3,(H,24,26,28)/t16-/m1/s1.

What are the key properties of N-[(2R)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]heptanamide?

N-[(2R)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]heptanamide has a molecular weight of 451.04 g/mol, XLogP of 5.78, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]heptanamide is sourced from PubChem (CID 93010886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).