N-[4,5-dimethyl-3-[(R)-[(4-methyl-2-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]furan-2-carboxamide

C27H29N3O2S — CID 93480096

About N-[4,5-dimethyl-3-[(R)-[(4-methyl-2-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]furan-2-carboxamide

N-[4,5-dimethyl-3-[(R)-[(4-methyl-2-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]furan-2-carboxamide (PubChem CID 93480096) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is N-[4,5-dimethyl-3-[(R)-[(4-methyl-2-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4,5-dimethyl-3-[(R)-[(4-methyl-2-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]furan-2-carboxamide
• PubChem CID: 93480096
• Molecular Formula: C27H29N3O2S
• Molecular Weight: 459.62 g/mol
• Exact Mass: 459.20
• IUPAC Name: N-[4,5-dimethyl-3-[(R)-[(4-methyl-2-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]furan-2-carboxamide
• SMILES: Cc1ccnc(N[C@H](c2ccc(C(C)C)cc2)c2c(NC(=O)c3ccco3)sc(C)c2C)c1
• InChI: InChI=1S/C27H29N3O2S/c1-16(2)20-8-10-21(11-9-20)25(29-23-15-17(3)12-13-28-23)24-18(4)19(5)33-27(24)30-26(31)22-7-6-14-32-22/h6-16,25H,1-5H3,(H,28,29)(H,30,31)/t25-/m1/s1
• InChIKey: AQUPUTMQRMJJMO-RUZDIDTESA-N
• XLogP: 7.24
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.62
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethyl-3-[(R)-[(4-methyl-2-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]furan-2-carboxamide?

The IUPAC name of N-[4,5-dimethyl-3-[(R)-[(4-methyl-2-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]furan-2-carboxamide (CID 93480096) is N-[4,5-dimethyl-3-[(R)-[(4-methyl-2-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[4,5-dimethyl-3-[(R)-[(4-methyl-2-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[4,5-dimethyl-3-[(R)-[(4-methyl-2-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]furan-2-carboxamide is Cc1ccnc(N[C@H](c2ccc(C(C)C)cc2)c2c(NC(=O)c3ccco3)sc(C)c2C)c1.

What is the InChIKey of N-[4,5-dimethyl-3-[(R)-[(4-methyl-2-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]furan-2-carboxamide?

The InChIKey is AQUPUTMQRMJJMO-RUZDIDTESA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-16(2)20-8-10-21(11-9-20)25(29-23-15-17(3)12-13-28-23)24-18(4)19(5)33-27(24)30-26(31)22-7-6-14-32-22/h6-16,25H,1-5H3,(H,28,29)(H,30,31)/t25-/m1/s1.

What are the key properties of N-[4,5-dimethyl-3-[(R)-[(4-methyl-2-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]furan-2-carboxamide?

N-[4,5-dimethyl-3-[(R)-[(4-methyl-2-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]furan-2-carboxamide has a molecular weight of 459.62 g/mol, XLogP of 7.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4,5-dimethyl-3-[(R)-[(4-methyl-2-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 93480096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).