[(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone

C18H23N3OS — CID 95635280

IUPAC[(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
SMILESCc1ncc(C(=O)N2CCCN(Cc3ccccc3)C[C@H]2C)s1
InChIInChI=1S/C18H23N3OS/c1-14-12-20(13-16-7-4-3-5-8-16)9-6-10-21(14)18(22)17-11-19-15(2)23-17/h3-5,7-8,11,14H,6,9-10,12-13H2,1-2H3/t14-/m1/s1
InChIKeyCXRFMUKQJVKEGU-CQSZACIVSA-N
MW329.47 g/mol
LogP3.19
Rot. Bonds3

About [(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone

[(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone (PubChem CID 95635280) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is [(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
PubChem CID95635280
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name[(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
SMILESCc1ncc(C(=O)N2CCCN(Cc3ccccc3)C[C@H]2C)s1
InChIInChI=1S/C18H23N3OS/c1-14-12-20(13-16-7-4-3-5-8-16)9-6-10-21(14)18(22)17-11-19-15(2)23-17/h3-5,7-8,11,14H,6,9-10,12-13H2,1-2H3/t14-/m1/s1
InChIKeyCXRFMUKQJVKEGU-CQSZACIVSA-N
XLogP3.19
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone (CID 95635280) is [(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone is Cc1ncc(C(=O)N2CCCN(Cc3ccccc3)C[C@H]2C)s1.
What is the InChIKey of [(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone?
The InChIKey is CXRFMUKQJVKEGU-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-14-12-20(13-16-7-4-3-5-8-16)9-6-10-21(14)18(22)17-11-19-15(2)23-17/h3-5,7-8,11,14H,6,9-10,12-13H2,1-2H3/t14-/m1/s1.
What are the key properties of [(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone?
[(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone has a molecular weight of 329.47 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 95635280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).