5-tert-butyl-2-[[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]carbamoylamino]-N-propylthiophene-3-carboxamide

C32H43N5O4S — CID 91488502

About 5-tert-butyl-2-[[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]carbamoylamino]-N-propylthiophene-3-carboxamide

5-tert-butyl-2-[[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]carbamoylamino]-N-propylthiophene-3-carboxamide (PubChem CID 91488502) has the molecular formula C32H43N5O4S and a molecular weight of 593.79 g/mol. Its IUPAC name is 5-tert-butyl-2-[[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]carbamoylamino]-N-propylthiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-2-[[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]carbamoylamino]-N-propylthiophene-3-carboxamide
• PubChem CID: 91488502
• Molecular Formula: C32H43N5O4S
• Molecular Weight: 593.79 g/mol
• Exact Mass: 593.30
• IUPAC Name: 5-tert-butyl-2-[[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]carbamoylamino]-N-propylthiophene-3-carboxamide
• SMILES: CCCNC(=O)c1cc(C(C)(C)C)sc1NC(=O)Nc1ccc(C)c(-c2ccc(OCCCN3CCOCC3)nc2)c1
• InChI: InChI=1S/C32H43N5O4S/c1-6-12-33-29(38)26-20-27(32(3,4)5)42-30(26)36-31(39)35-24-10-8-22(2)25(19-24)23-9-11-28(34-21-23)41-16-7-13-37-14-17-40-18-15-37/h8-11,19-21H,6-7,12-18H2,1-5H3,(H,33,38)(H2,35,36,39)
• InChIKey: GOKLQUWZTWEKPC-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 104.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.79
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
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 5-tert-butyl-2-[[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]carbamoylamino]-N-propylthiophene-3-carboxamide?

The IUPAC name of 5-tert-butyl-2-[[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]carbamoylamino]-N-propylthiophene-3-carboxamide (CID 91488502) is 5-tert-butyl-2-[[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]carbamoylamino]-N-propylthiophene-3-carboxamide.

What is the SMILES notation for 5-tert-butyl-2-[[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]carbamoylamino]-N-propylthiophene-3-carboxamide?

The canonical SMILES for 5-tert-butyl-2-[[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]carbamoylamino]-N-propylthiophene-3-carboxamide is CCCNC(=O)c1cc(C(C)(C)C)sc1NC(=O)Nc1ccc(C)c(-c2ccc(OCCCN3CCOCC3)nc2)c1.

What is the InChIKey of 5-tert-butyl-2-[[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]carbamoylamino]-N-propylthiophene-3-carboxamide?

The InChIKey is GOKLQUWZTWEKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O4S/c1-6-12-33-29(38)26-20-27(32(3,4)5)42-30(26)36-31(39)35-24-10-8-22(2)25(19-24)23-9-11-28(34-21-23)41-16-7-13-37-14-17-40-18-15-37/h8-11,19-21H,6-7,12-18H2,1-5H3,(H,33,38)(H2,35,36,39).

What are the key properties of 5-tert-butyl-2-[[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]carbamoylamino]-N-propylthiophene-3-carboxamide?

5-tert-butyl-2-[[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]carbamoylamino]-N-propylthiophene-3-carboxamide has a molecular weight of 593.79 g/mol, XLogP of 6.30, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-2-[[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]carbamoylamino]-N-propylthiophene-3-carboxamide is sourced from PubChem (CID 91488502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).