2-[(2R)-1-benzylazepan-2-yl]-1-thiophen-2-ylethanone

C19H23NOS — CID 99978766

IUPAC2-[(2R)-1-benzylazepan-2-yl]-1-thiophen-2-ylethanone
SMILESO=C(C[C@H]1CCCCCN1Cc1ccccc1)c1cccs1
InChIInChI=1S/C19H23NOS/c21-18(19-11-7-13-22-19)14-17-10-5-2-6-12-20(17)15-16-8-3-1-4-9-16/h1,3-4,7-9,11,13,17H,2,5-6,10,12,14-15H2/t17-/m1/s1
InChIKeyUNZIUUKCBGJPRM-QGZVFWFLSA-N
MW313.47 g/mol
LogP4.77
Rot. Bonds5

About 2-[(2R)-1-benzylazepan-2-yl]-1-thiophen-2-ylethanone

2-[(2R)-1-benzylazepan-2-yl]-1-thiophen-2-ylethanone (PubChem CID 99978766) has the molecular formula C19H23NOS and a molecular weight of 313.47 g/mol. Its IUPAC name is 2-[(2R)-1-benzylazepan-2-yl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[(2R)-1-benzylazepan-2-yl]-1-thiophen-2-ylethanone
PubChem CID99978766
Molecular FormulaC19H23NOS
Molecular Weight313.47 g/mol
Exact Mass313.15
IUPAC Name2-[(2R)-1-benzylazepan-2-yl]-1-thiophen-2-ylethanone
SMILESO=C(C[C@H]1CCCCCN1Cc1ccccc1)c1cccs1
InChIInChI=1S/C19H23NOS/c21-18(19-11-7-13-22-19)14-17-10-5-2-6-12-20(17)15-16-8-3-1-4-9-16/h1,3-4,7-9,11,13,17H,2,5-6,10,12,14-15H2/t17-/m1/s1
InChIKeyUNZIUUKCBGJPRM-QGZVFWFLSA-N
XLogP4.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-benzylpyrrolidin-2-yl)-1-phenylethanone
CID 122375252
2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone
CID 167946409
2-(1-benzylpiperidin-2-yl)ethanethioamide
CID 18940971
2-[(2S)-1-piperidin-1-ylsulfonylpyrrolidin-2-yl]-1-thiophen-2-ylethanone
CID 97340121
2-[(3S)-4-[[4-(hydroxymethyl)phenyl]methyl]morpholin-3-yl]-1-thiophen-2-ylethanone
CID 99578863
tert-butyl 2-(2-oxo-2-thiophen-2-ylethyl)azepane-1-carboxylate
CID 102567607
2-(1-benzylpyrrolidin-2-yl)-1-thiophen-2-ylethanol
CID 111858444
2-[(2S)-1-benzylazetidin-2-yl]acetic acid
CID 118703240
2-[1-[(4-chlorophenyl)methyl]piperidin-2-yl]acetic acid
CID 54899444
1-[1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propan-2-one
CID 79546734
2-[4-[[3-(2-oxo-2-thiophen-2-ylethyl)morpholin-4-yl]methyl]phenyl]acetonitrile
CID 119034501
2-[(2S)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone
CID 95974386

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-benzylazepan-2-yl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-[(2R)-1-benzylazepan-2-yl]-1-thiophen-2-ylethanone (CID 99978766) is 2-[(2R)-1-benzylazepan-2-yl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[(2R)-1-benzylazepan-2-yl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[(2R)-1-benzylazepan-2-yl]-1-thiophen-2-ylethanone is O=C(C[C@H]1CCCCCN1Cc1ccccc1)c1cccs1.
What is the InChIKey of 2-[(2R)-1-benzylazepan-2-yl]-1-thiophen-2-ylethanone?
The InChIKey is UNZIUUKCBGJPRM-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H23NOS/c21-18(19-11-7-13-22-19)14-17-10-5-2-6-12-20(17)15-16-8-3-1-4-9-16/h1,3-4,7-9,11,13,17H,2,5-6,10,12,14-15H2/t17-/m1/s1.
What are the key properties of 2-[(2R)-1-benzylazepan-2-yl]-1-thiophen-2-ylethanone?
2-[(2R)-1-benzylazepan-2-yl]-1-thiophen-2-ylethanone has a molecular weight of 313.47 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-benzylazepan-2-yl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 99978766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).