N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-4-[[2-hydroxyethyl(methyl)amino]methylsulfanyl]-5-(methylideneamino)thiophene-2-carboxamide

C27H31FN4O3S2 — CID 155311014

About N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-4-[[2-hydroxyethyl(methyl)amino]methylsulfanyl]-5-(methylideneamino)thiophene-2-carboxamide

N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-4-[[2-hydroxyethyl(methyl)amino]methylsulfanyl]-5-(methylideneamino)thiophene-2-carboxamide (PubChem CID 155311014) has the molecular formula C27H31FN4O3S2 and a molecular weight of 542.70 g/mol. Its IUPAC name is N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-4-[[2-hydroxyethyl(methyl)amino]methylsulfanyl]-5-(methylideneamino)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-4-[[2-hydroxyethyl(methyl)amino]methylsulfanyl]-5-(methylideneamino)thiophene-2-carboxamide
• PubChem CID: 155311014
• Molecular Formula: C27H31FN4O3S2
• Molecular Weight: 542.70 g/mol
• Exact Mass: 542.18
• IUPAC Name: N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-4-[[2-hydroxyethyl(methyl)amino]methylsulfanyl]-5-(methylideneamino)thiophene-2-carboxamide
• SMILES: C=Nc1sc(C(=O)Nc2ccc(N3CCC(Oc4ccc(F)cc4)CC3)cc2)cc1SCN(C)CCO
• InChI: InChI=1S/C27H31FN4O3S2/c1-29-27-25(36-18-31(2)15-16-33)17-24(37-27)26(34)30-20-5-7-21(8-6-20)32-13-11-23(12-14-32)35-22-9-3-19(28)4-10-22/h3-10,17,23,33H,1,11-16,18H2,2H3,(H,30,34)
• InChIKey: ISXAOTFJDUXJIL-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 77.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.70
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-4-[[2-hydroxyethyl(methyl)amino]methylsulfanyl]-5-(methylideneamino)thiophene-2-carboxamide?

The IUPAC name of N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-4-[[2-hydroxyethyl(methyl)amino]methylsulfanyl]-5-(methylideneamino)thiophene-2-carboxamide (CID 155311014) is N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-4-[[2-hydroxyethyl(methyl)amino]methylsulfanyl]-5-(methylideneamino)thiophene-2-carboxamide.

What is the SMILES notation for N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-4-[[2-hydroxyethyl(methyl)amino]methylsulfanyl]-5-(methylideneamino)thiophene-2-carboxamide?

The canonical SMILES for N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-4-[[2-hydroxyethyl(methyl)amino]methylsulfanyl]-5-(methylideneamino)thiophene-2-carboxamide is C=Nc1sc(C(=O)Nc2ccc(N3CCC(Oc4ccc(F)cc4)CC3)cc2)cc1SCN(C)CCO.

What is the InChIKey of N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-4-[[2-hydroxyethyl(methyl)amino]methylsulfanyl]-5-(methylideneamino)thiophene-2-carboxamide?

The InChIKey is ISXAOTFJDUXJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3S2/c1-29-27-25(36-18-31(2)15-16-33)17-24(37-27)26(34)30-20-5-7-21(8-6-20)32-13-11-23(12-14-32)35-22-9-3-19(28)4-10-22/h3-10,17,23,33H,1,11-16,18H2,2H3,(H,30,34).

What are the key properties of N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-4-[[2-hydroxyethyl(methyl)amino]methylsulfanyl]-5-(methylideneamino)thiophene-2-carboxamide?

N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-4-[[2-hydroxyethyl(methyl)amino]methylsulfanyl]-5-(methylideneamino)thiophene-2-carboxamide has a molecular weight of 542.70 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-4-[[2-hydroxyethyl(methyl)amino]methylsulfanyl]-5-(methylideneamino)thiophene-2-carboxamide is sourced from PubChem (CID 155311014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).