[5-(4-fluorophenyl)thiophen-2-yl]-[(4S)-4-methylazepan-1-yl]methanone

C18H20FNOS — CID 97023625

IUPAC[5-(4-fluorophenyl)thiophen-2-yl]-[(4S)-4-methylazepan-1-yl]methanone
SMILESC[C@H]1CCCN(C(=O)c2ccc(-c3ccc(F)cc3)s2)CC1
InChIInChI=1S/C18H20FNOS/c1-13-3-2-11-20(12-10-13)18(21)17-9-8-16(22-17)14-4-6-15(19)7-5-14/h4-9,13H,2-3,10-12H2,1H3/t13-/m0/s1
InChIKeyYLQYOYKRKRZLFP-ZDUSSCGKSA-N
MW317.43 g/mol
LogP4.82
Rot. Bonds2

About [5-(4-fluorophenyl)thiophen-2-yl]-[(4S)-4-methylazepan-1-yl]methanone

[5-(4-fluorophenyl)thiophen-2-yl]-[(4S)-4-methylazepan-1-yl]methanone (PubChem CID 97023625) has the molecular formula C18H20FNOS and a molecular weight of 317.43 g/mol. Its IUPAC name is [5-(4-fluorophenyl)thiophen-2-yl]-[(4S)-4-methylazepan-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-fluorophenyl)thiophen-2-yl]-[(4S)-4-methylazepan-1-yl]methanone
PubChem CID97023625
Molecular FormulaC18H20FNOS
Molecular Weight317.43 g/mol
Exact Mass317.12
IUPAC Name[5-(4-fluorophenyl)thiophen-2-yl]-[(4S)-4-methylazepan-1-yl]methanone
SMILESC[C@H]1CCCN(C(=O)c2ccc(-c3ccc(F)cc3)s2)CC1
InChIInChI=1S/C18H20FNOS/c1-13-3-2-11-20(12-10-13)18(21)17-9-8-16(22-17)14-4-6-15(19)7-5-14/h4-9,13H,2-3,10-12H2,1H3/t13-/m0/s1
InChIKeyYLQYOYKRKRZLFP-ZDUSSCGKSA-N
XLogP4.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-aminopiperidin-1-yl)-[5-(4-fluorophenyl)thiophen-2-yl]methanone;hydrochloride
CID 119377231
[5-(4-cyclohexylphenyl)thiophen-2-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 92760451
5-(4-methylpiperidine-1-carbonyl)thiophene-2-carboxylic acid
CID 43414439
[4-(cyclopropylmethylamino)piperidin-1-yl]-[5-(4-fluorophenyl)thiophen-2-yl]methanone
CID 119621700
(2R)-4-[5-(4-fluorophenyl)thiophene-2-carbonyl]morpholine-2-carboxylic acid
CID 124704099
(2-amino-4-fluorophenyl)-(4-methylazepan-1-yl)methanone
CID 63627576
methyl 5-(4-methylpiperidine-1-carbonyl)thiophene-2-carboxylate
CID 134057736
[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone
CID 68548055
(2R)-4-[5-(4-fluorophenyl)thiophene-2-carbonyl]morpholine-2-carbonitrile
CID 95150517
(4-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113489
[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 29312797
tert-butyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate
CID 46657166

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)thiophen-2-yl]-[(4S)-4-methylazepan-1-yl]methanone?
The IUPAC name of [5-(4-fluorophenyl)thiophen-2-yl]-[(4S)-4-methylazepan-1-yl]methanone (CID 97023625) is [5-(4-fluorophenyl)thiophen-2-yl]-[(4S)-4-methylazepan-1-yl]methanone.
What is the SMILES notation for [5-(4-fluorophenyl)thiophen-2-yl]-[(4S)-4-methylazepan-1-yl]methanone?
The canonical SMILES for [5-(4-fluorophenyl)thiophen-2-yl]-[(4S)-4-methylazepan-1-yl]methanone is C[C@H]1CCCN(C(=O)c2ccc(-c3ccc(F)cc3)s2)CC1.
What is the InChIKey of [5-(4-fluorophenyl)thiophen-2-yl]-[(4S)-4-methylazepan-1-yl]methanone?
The InChIKey is YLQYOYKRKRZLFP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20FNOS/c1-13-3-2-11-20(12-10-13)18(21)17-9-8-16(22-17)14-4-6-15(19)7-5-14/h4-9,13H,2-3,10-12H2,1H3/t13-/m0/s1.
What are the key properties of [5-(4-fluorophenyl)thiophen-2-yl]-[(4S)-4-methylazepan-1-yl]methanone?
[5-(4-fluorophenyl)thiophen-2-yl]-[(4S)-4-methylazepan-1-yl]methanone has a molecular weight of 317.43 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)thiophen-2-yl]-[(4S)-4-methylazepan-1-yl]methanone is sourced from PubChem (CID 97023625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).