1-[(4R)-4-(dimethylamino)azepan-1-yl]-2-(2-methylphenyl)sulfanylethanone

C17H26N2OS — CID 95714495

IUPAC1-[(4R)-4-(dimethylamino)azepan-1-yl]-2-(2-methylphenyl)sulfanylethanone
SMILESCc1ccccc1SCC(=O)N1CCC[C@@H](N(C)C)CC1
InChIInChI=1S/C17H26N2OS/c1-14-7-4-5-9-16(14)21-13-17(20)19-11-6-8-15(10-12-19)18(2)3/h4-5,7,9,15H,6,8,10-13H2,1-3H3/t15-/m1/s1
InChIKeyPWRKUGHCBCFTPH-OAHLLOKOSA-N
MW306.47 g/mol
LogP3.03
Rot. Bonds4

About 1-[(4R)-4-(dimethylamino)azepan-1-yl]-2-(2-methylphenyl)sulfanylethanone

1-[(4R)-4-(dimethylamino)azepan-1-yl]-2-(2-methylphenyl)sulfanylethanone (PubChem CID 95714495) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is 1-[(4R)-4-(dimethylamino)azepan-1-yl]-2-(2-methylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[(4R)-4-(dimethylamino)azepan-1-yl]-2-(2-methylphenyl)sulfanylethanone
PubChem CID95714495
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC Name1-[(4R)-4-(dimethylamino)azepan-1-yl]-2-(2-methylphenyl)sulfanylethanone
SMILESCc1ccccc1SCC(=O)N1CCC[C@@H](N(C)C)CC1
InChIInChI=1S/C17H26N2OS/c1-14-7-4-5-9-16(14)21-13-17(20)19-11-6-8-15(10-12-19)18(2)3/h4-5,7,9,15H,6,8,10-13H2,1-3H3/t15-/m1/s1
InChIKeyPWRKUGHCBCFTPH-OAHLLOKOSA-N
XLogP3.03
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(methylamino)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119560859
(3S)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81125681
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119593816
ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 78785099
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 119484308
1-(3-hydroxyazetidin-1-yl)-2-(2-methylphenyl)sulfanylethanone
CID 63106968
2,2-dimethyl-1-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]propan-1-one
CID 134021519
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 66261671
2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]acetic acid
CID 43521252
1-[(4S)-4-(dimethylamino)azepan-1-yl]-2-(4-phenylphenyl)ethanone
CID 95724805
4-hydroxy-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 119250894
1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 75431165

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-(dimethylamino)azepan-1-yl]-2-(2-methylphenyl)sulfanylethanone?
The IUPAC name of 1-[(4R)-4-(dimethylamino)azepan-1-yl]-2-(2-methylphenyl)sulfanylethanone (CID 95714495) is 1-[(4R)-4-(dimethylamino)azepan-1-yl]-2-(2-methylphenyl)sulfanylethanone.
What is the SMILES notation for 1-[(4R)-4-(dimethylamino)azepan-1-yl]-2-(2-methylphenyl)sulfanylethanone?
The canonical SMILES for 1-[(4R)-4-(dimethylamino)azepan-1-yl]-2-(2-methylphenyl)sulfanylethanone is Cc1ccccc1SCC(=O)N1CCC[C@@H](N(C)C)CC1.
What is the InChIKey of 1-[(4R)-4-(dimethylamino)azepan-1-yl]-2-(2-methylphenyl)sulfanylethanone?
The InChIKey is PWRKUGHCBCFTPH-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-14-7-4-5-9-16(14)21-13-17(20)19-11-6-8-15(10-12-19)18(2)3/h4-5,7,9,15H,6,8,10-13H2,1-3H3/t15-/m1/s1.
What are the key properties of 1-[(4R)-4-(dimethylamino)azepan-1-yl]-2-(2-methylphenyl)sulfanylethanone?
1-[(4R)-4-(dimethylamino)azepan-1-yl]-2-(2-methylphenyl)sulfanylethanone has a molecular weight of 306.47 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-(dimethylamino)azepan-1-yl]-2-(2-methylphenyl)sulfanylethanone is sourced from PubChem (CID 95714495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).