1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

C14H23N3OS — CID 70742775

IUPAC1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)N2CCCC[C@H](N(C)C)C2)cs1
InChIInChI=1S/C14H23N3OS/c1-11-15-12(10-19-11)8-14(18)17-7-5-4-6-13(9-17)16(2)3/h10,13H,4-9H2,1-3H3/t13-/m0/s1
InChIKeyBEPPSEALHAMRMF-ZDUSSCGKSA-N
MW281.42 g/mol
LogP1.94
Rot. Bonds3

About 1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (PubChem CID 70742775) has the molecular formula C14H23N3OS and a molecular weight of 281.42 g/mol. Its IUPAC name is 1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
PubChem CID70742775
Molecular FormulaC14H23N3OS
Molecular Weight281.42 g/mol
Exact Mass281.16
IUPAC Name1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)N2CCCC[C@H](N(C)C)C2)cs1
InChIInChI=1S/C14H23N3OS/c1-11-15-12(10-19-11)8-14(18)17-7-5-4-6-13(9-17)16(2)3/h10,13H,4-9H2,1-3H3/t13-/m0/s1
InChIKeyBEPPSEALHAMRMF-ZDUSSCGKSA-N
XLogP1.94
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 51.94
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]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (CID 70742775) is 1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is Cc1nc(CC(=O)N2CCCC[C@H](N(C)C)C2)cs1.
What is the InChIKey of 1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The InChIKey is BEPPSEALHAMRMF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-11-15-12(10-19-11)8-14(18)17-7-5-4-6-13(9-17)16(2)3/h10,13H,4-9H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone has a molecular weight of 281.42 g/mol, XLogP of 1.94, 3 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]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 70742775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).