[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(3-fluorophenyl)methanone

C15H21FN2OS — CID 90568108

IUPAC[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(3-fluorophenyl)methanone
SMILESCN(C)CC1CSCCCN1C(=O)c1cccc(F)c1
InChIInChI=1S/C15H21FN2OS/c1-17(2)10-14-11-20-8-4-7-18(14)15(19)12-5-3-6-13(16)9-12/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3
InChIKeyIGIVCAWZRWETGH-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.34
Rot. Bonds3

About [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(3-fluorophenyl)methanone

[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(3-fluorophenyl)methanone (PubChem CID 90568108) has the molecular formula C15H21FN2OS and a molecular weight of 296.41 g/mol. Its IUPAC name is [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(3-fluorophenyl)methanone
PubChem CID90568108
Molecular FormulaC15H21FN2OS
Molecular Weight296.41 g/mol
Exact Mass296.14
IUPAC Name[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(3-fluorophenyl)methanone
SMILESCN(C)CC1CSCCCN1C(=O)c1cccc(F)c1
InChIInChI=1S/C15H21FN2OS/c1-17(2)10-14-11-20-8-4-7-18(14)15(19)12-5-3-6-13(16)9-12/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3
InChIKeyIGIVCAWZRWETGH-UHFFFAOYSA-N
XLogP2.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 90568014
(4-tert-butylphenyl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 97107266
(4-tert-butylphenyl)-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 71801706
1,3-benzothiazol-6-yl-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 97041049
methyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]benzoate
CID 90568047
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90568096
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone
CID 90568025
(5-bromofuran-2-yl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 97105221
1-[4-[(3-fluorophenyl)methylsulfonyl]-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine
CID 71801766
(3R)-3-[(dimethylamino)methyl]-N-[3-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide
CID 97105237
(3-aminophenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62885357
1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone
CID 90568147

Frequently Asked Questions

What is the IUPAC name of [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(3-fluorophenyl)methanone (CID 90568108) is [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(3-fluorophenyl)methanone is CN(C)CC1CSCCCN1C(=O)c1cccc(F)c1.
What is the InChIKey of [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(3-fluorophenyl)methanone?
The InChIKey is IGIVCAWZRWETGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2OS/c1-17(2)10-14-11-20-8-4-7-18(14)15(19)12-5-3-6-13(16)9-12/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3.
What are the key properties of [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(3-fluorophenyl)methanone?
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(3-fluorophenyl)methanone has a molecular weight of 296.41 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 90568108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).