N-[3-[(3,4-dioxo-2-piperazin-1-ylcyclobuten-1-yl)amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide

C30H25F3N6O3S — CID 11628656

About N-[3-[(3,4-dioxo-2-piperazin-1-ylcyclobuten-1-yl)amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide

N-[3-[(3,4-dioxo-2-piperazin-1-ylcyclobuten-1-yl)amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide (PubChem CID 11628656) has the molecular formula C30H25F3N6O3S and a molecular weight of 606.63 g/mol. Its IUPAC name is N-[3-[(3,4-dioxo-2-piperazin-1-ylcyclobuten-1-yl)amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(3,4-dioxo-2-piperazin-1-ylcyclobuten-1-yl)amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide
• PubChem CID: 11628656
• Molecular Formula: C30H25F3N6O3S
• Molecular Weight: 606.63 g/mol
• Exact Mass: 606.17
• IUPAC Name: N-[3-[(3,4-dioxo-2-piperazin-1-ylcyclobuten-1-yl)amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide
• SMILES: O=C(Nc1cc(Nc2c(N3CCNCC3)c(=O)c2=O)cc(C(F)(F)F)c1)c1sccc1NCc1ccnc2ccccc12
• InChI: InChI=1S/C30H25F3N6O3S/c31-30(32,33)18-13-19(37-24-25(27(41)26(24)40)39-10-8-34-9-11-39)15-20(14-18)38-29(42)28-23(6-12-43-28)36-16-17-5-7-35-22-4-2-1-3-21(17)22/h1-7,12-15,34,36-37H,8-11,16H2,(H,38,42)
• InChIKey: SNEJMJKEJJROFK-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 115.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.63
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3,4-dioxo-2-piperazin-1-ylcyclobuten-1-yl)amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?

The IUPAC name of N-[3-[(3,4-dioxo-2-piperazin-1-ylcyclobuten-1-yl)amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide (CID 11628656) is N-[3-[(3,4-dioxo-2-piperazin-1-ylcyclobuten-1-yl)amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide.

What is the SMILES notation for N-[3-[(3,4-dioxo-2-piperazin-1-ylcyclobuten-1-yl)amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?

The canonical SMILES for N-[3-[(3,4-dioxo-2-piperazin-1-ylcyclobuten-1-yl)amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide is O=C(Nc1cc(Nc2c(N3CCNCC3)c(=O)c2=O)cc(C(F)(F)F)c1)c1sccc1NCc1ccnc2ccccc12.

What is the InChIKey of N-[3-[(3,4-dioxo-2-piperazin-1-ylcyclobuten-1-yl)amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?

The InChIKey is SNEJMJKEJJROFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O3S/c31-30(32,33)18-13-19(37-24-25(27(41)26(24)40)39-10-8-34-9-11-39)15-20(14-18)38-29(42)28-23(6-12-43-28)36-16-17-5-7-35-22-4-2-1-3-21(17)22/h1-7,12-15,34,36-37H,8-11,16H2,(H,38,42).

What are the key properties of N-[3-[(3,4-dioxo-2-piperazin-1-ylcyclobuten-1-yl)amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?

N-[3-[(3,4-dioxo-2-piperazin-1-ylcyclobuten-1-yl)amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide has a molecular weight of 606.63 g/mol, XLogP of 4.93, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3,4-dioxo-2-piperazin-1-ylcyclobuten-1-yl)amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide is sourced from PubChem (CID 11628656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).