(2R)-1-(dimethylamino)-2-[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol

C22H29N5O3S — CID 42361802

About (2R)-1-(dimethylamino)-2-[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol

(2R)-1-(dimethylamino)-2-[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol (PubChem CID 42361802) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is (2R)-1-(dimethylamino)-2-[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-(dimethylamino)-2-[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
• PubChem CID: 42361802
• Molecular Formula: C22H29N5O3S
• Molecular Weight: 443.57 g/mol
• Exact Mass: 443.20
• IUPAC Name: (2R)-1-(dimethylamino)-2-[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
• SMILES: CN(C)C[C@](C)(O)c1ccc2c(c1)CN(Cc1ccc(Sc3nncn3C)o1)CCO2
• InChI: InChI=1S/C22H29N5O3S/c1-22(28,14-25(2)3)17-5-7-19-16(11-17)12-27(9-10-29-19)13-18-6-8-20(30-18)31-21-24-23-15-26(21)4/h5-8,11,15,28H,9-10,12-14H2,1-4H3/t22-/m0/s1
• InChIKey: ZHRJFYWMTYGPAM-QFIPXVFZSA-N
• XLogP: 2.72
• TPSA: 79.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.57
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(dimethylamino)-2-[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol?

The IUPAC name of (2R)-1-(dimethylamino)-2-[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol (CID 42361802) is (2R)-1-(dimethylamino)-2-[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol.

What is the SMILES notation for (2R)-1-(dimethylamino)-2-[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol?

The canonical SMILES for (2R)-1-(dimethylamino)-2-[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol is CN(C)C[C@](C)(O)c1ccc2c(c1)CN(Cc1ccc(Sc3nncn3C)o1)CCO2.

What is the InChIKey of (2R)-1-(dimethylamino)-2-[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol?

The InChIKey is ZHRJFYWMTYGPAM-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-22(28,14-25(2)3)17-5-7-19-16(11-17)12-27(9-10-29-19)13-18-6-8-20(30-18)31-21-24-23-15-26(21)4/h5-8,11,15,28H,9-10,12-14H2,1-4H3/t22-/m0/s1.

What are the key properties of (2R)-1-(dimethylamino)-2-[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol?

(2R)-1-(dimethylamino)-2-[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol has a molecular weight of 443.57 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(dimethylamino)-2-[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol is sourced from PubChem (CID 42361802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).