N-[2,6-di(propan-2-yl)phenyl]-4-[3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methylpiperazine-1-carboxamide

C34H43FN4O2S — CID 46078629

About N-[2,6-di(propan-2-yl)phenyl]-4-[3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methylpiperazine-1-carboxamide

N-[2,6-di(propan-2-yl)phenyl]-4-[3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methylpiperazine-1-carboxamide (PubChem CID 46078629) has the molecular formula C34H43FN4O2S and a molecular weight of 590.81 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-4-[3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[2,6-di(propan-2-yl)phenyl]-4-[3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methylpiperazine-1-carboxamide
• PubChem CID: 46078629
• Molecular Formula: C34H43FN4O2S
• Molecular Weight: 590.81 g/mol
• Exact Mass: 590.31
• IUPAC Name: N-[2,6-di(propan-2-yl)phenyl]-4-[3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methylpiperazine-1-carboxamide
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)N1CCN(C(=O)CCN2CCc3sccc3C2c2cccc(F)c2)CC1C
• InChI: InChI=1S/C34H43FN4O2S/c1-22(2)27-10-7-11-28(23(3)4)32(27)36-34(41)39-18-17-38(21-24(39)5)31(40)13-16-37-15-12-30-29(14-19-42-30)33(37)25-8-6-9-26(35)20-25/h6-11,14,19-20,22-24,33H,12-13,15-18,21H2,1-5H3,(H,36,41)
• InChIKey: HNWYPQMPLZHZNV-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.81
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-4-[3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methylpiperazine-1-carboxamide?

The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-4-[3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methylpiperazine-1-carboxamide (CID 46078629) is N-[2,6-di(propan-2-yl)phenyl]-4-[3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methylpiperazine-1-carboxamide.

What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-4-[3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methylpiperazine-1-carboxamide?

The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-4-[3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methylpiperazine-1-carboxamide is CC(C)c1cccc(C(C)C)c1NC(=O)N1CCN(C(=O)CCN2CCc3sccc3C2c2cccc(F)c2)CC1C.

What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-4-[3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methylpiperazine-1-carboxamide?

The InChIKey is HNWYPQMPLZHZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43FN4O2S/c1-22(2)27-10-7-11-28(23(3)4)32(27)36-34(41)39-18-17-38(21-24(39)5)31(40)13-16-37-15-12-30-29(14-19-42-30)33(37)25-8-6-9-26(35)20-25/h6-11,14,19-20,22-24,33H,12-13,15-18,21H2,1-5H3,(H,36,41).

What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-4-[3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methylpiperazine-1-carboxamide?

N-[2,6-di(propan-2-yl)phenyl]-4-[3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methylpiperazine-1-carboxamide has a molecular weight of 590.81 g/mol, XLogP of 7.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-di(propan-2-yl)phenyl]-4-[3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 46078629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).