(2R)-N-methyl-2-[(4-methylphenyl)methyl]-4-oxo-4-[4-[[3-[[4-(1,3-thiazol-5-yl)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromen-8-yl]butanamide

C36H37N5O3S — CID 158087766

About (2R)-N-methyl-2-[(4-methylphenyl)methyl]-4-oxo-4-[4-[[3-[[4-(1,3-thiazol-5-yl)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromen-8-yl]butanamide

(2R)-N-methyl-2-[(4-methylphenyl)methyl]-4-oxo-4-[4-[[3-[[4-(1,3-thiazol-5-yl)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromen-8-yl]butanamide (PubChem CID 158087766) has the molecular formula C36H37N5O3S and a molecular weight of 619.79 g/mol. Its IUPAC name is (2R)-N-methyl-2-[(4-methylphenyl)methyl]-4-oxo-4-[4-[[3-[[4-(1,3-thiazol-5-yl)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromen-8-yl]butanamide.

Molecular Properties

• Compound Name: (2R)-N-methyl-2-[(4-methylphenyl)methyl]-4-oxo-4-[4-[[3-[[4-(1,3-thiazol-5-yl)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromen-8-yl]butanamide
• PubChem CID: 158087766
• Molecular Formula: C36H37N5O3S
• Molecular Weight: 619.79 g/mol
• Exact Mass: 619.26
• IUPAC Name: (2R)-N-methyl-2-[(4-methylphenyl)methyl]-4-oxo-4-[4-[[3-[[4-(1,3-thiazol-5-yl)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromen-8-yl]butanamide
• SMILES: CNC(=O)C(CC(=O)c1cccc2c1OCCC2NCc1cncn1Cc1ccc(-c2cncs2)cc1)Cc1ccc(C)cc1
• InChI: InChI=1S/C36H37N5O3S/c1-24-6-8-25(9-7-24)16-28(36(43)37-2)17-33(42)31-5-3-4-30-32(14-15-44-35(30)31)40-19-29-18-38-22-41(29)21-26-10-12-27(13-11-26)34-20-39-23-45-34/h3-13,18,20,22-23,28,32,40H,14-17,19,21H2,1-2H3,(H,37,43)
• InChIKey: DLXXNXLMRXQJAQ-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.79
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-N-methyl-2-[(4-methylphenyl)methyl]-4-oxo-4-[4-[[3-[[4-(1,3-thiazol-5-yl)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromen-8-yl]butanamide?

The IUPAC name of (2R)-N-methyl-2-[(4-methylphenyl)methyl]-4-oxo-4-[4-[[3-[[4-(1,3-thiazol-5-yl)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromen-8-yl]butanamide (CID 158087766) is (2R)-N-methyl-2-[(4-methylphenyl)methyl]-4-oxo-4-[4-[[3-[[4-(1,3-thiazol-5-yl)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromen-8-yl]butanamide.

What is the SMILES notation for (2R)-N-methyl-2-[(4-methylphenyl)methyl]-4-oxo-4-[4-[[3-[[4-(1,3-thiazol-5-yl)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromen-8-yl]butanamide?

The canonical SMILES for (2R)-N-methyl-2-[(4-methylphenyl)methyl]-4-oxo-4-[4-[[3-[[4-(1,3-thiazol-5-yl)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromen-8-yl]butanamide is CNC(=O)C(CC(=O)c1cccc2c1OCCC2NCc1cncn1Cc1ccc(-c2cncs2)cc1)Cc1ccc(C)cc1.

What is the InChIKey of (2R)-N-methyl-2-[(4-methylphenyl)methyl]-4-oxo-4-[4-[[3-[[4-(1,3-thiazol-5-yl)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromen-8-yl]butanamide?

The InChIKey is DLXXNXLMRXQJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O3S/c1-24-6-8-25(9-7-24)16-28(36(43)37-2)17-33(42)31-5-3-4-30-32(14-15-44-35(30)31)40-19-29-18-38-22-41(29)21-26-10-12-27(13-11-26)34-20-39-23-45-34/h3-13,18,20,22-23,28,32,40H,14-17,19,21H2,1-2H3,(H,37,43).

What are the key properties of (2R)-N-methyl-2-[(4-methylphenyl)methyl]-4-oxo-4-[4-[[3-[[4-(1,3-thiazol-5-yl)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromen-8-yl]butanamide?

(2R)-N-methyl-2-[(4-methylphenyl)methyl]-4-oxo-4-[4-[[3-[[4-(1,3-thiazol-5-yl)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromen-8-yl]butanamide has a molecular weight of 619.79 g/mol, XLogP of 6.15, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-methyl-2-[(4-methylphenyl)methyl]-4-oxo-4-[4-[[3-[[4-(1,3-thiazol-5-yl)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromen-8-yl]butanamide is sourced from PubChem (CID 158087766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).