1-[(3S)-3-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

C15H25N3OS — CID 70706603

IUPAC1-[(3S)-3-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
SMILESCc1ncsc1CCC(=O)N1CCCC[C@H](N(C)C)C1
InChIInChI=1S/C15H25N3OS/c1-12-14(20-11-16-12)7-8-15(19)18-9-5-4-6-13(10-18)17(2)3/h11,13H,4-10H2,1-3H3/t13-/m0/s1
InChIKeyAOOQXMXWWWHLJG-ZDUSSCGKSA-N
MW295.45 g/mol
LogP2.33
Rot. Bonds4

About 1-[(3S)-3-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

1-[(3S)-3-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one (PubChem CID 70706603) has the molecular formula C15H25N3OS and a molecular weight of 295.45 g/mol. Its IUPAC name is 1-[(3S)-3-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
PubChem CID70706603
Molecular FormulaC15H25N3OS
Molecular Weight295.45 g/mol
Exact Mass295.17
IUPAC Name1-[(3S)-3-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
SMILESCc1ncsc1CCC(=O)N1CCCC[C@H](N(C)C)C1
InChIInChI=1S/C15H25N3OS/c1-12-14(20-11-16-12)7-8-15(19)18-9-5-4-6-13(10-18)17(2)3/h11,13H,4-10H2,1-3H3/t13-/m0/s1
InChIKeyAOOQXMXWWWHLJG-ZDUSSCGKSA-N
XLogP2.33
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
The IUPAC name of 1-[(3S)-3-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one (CID 70706603) is 1-[(3S)-3-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
The canonical SMILES for 1-[(3S)-3-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one is Cc1ncsc1CCC(=O)N1CCCC[C@H](N(C)C)C1.
What is the InChIKey of 1-[(3S)-3-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
The InChIKey is AOOQXMXWWWHLJG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H25N3OS/c1-12-14(20-11-16-12)7-8-15(19)18-9-5-4-6-13(10-18)17(2)3/h11,13H,4-10H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
1-[(3S)-3-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one has a molecular weight of 295.45 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one is sourced from PubChem (CID 70706603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).