1-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-thiophen-2-ylethanone

C14H22N2OS2 — CID 97105217

IUPAC1-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-thiophen-2-ylethanone
SMILESCN(C)C[C@@H]1CSCCCN1C(=O)Cc1cccs1
InChIInChI=1S/C14H22N2OS2/c1-15(2)10-12-11-18-7-4-6-16(12)14(17)9-13-5-3-8-19-13/h3,5,8,12H,4,6-7,9-11H2,1-2H3/t12-/m1/s1
InChIKeyAJCCKINFUKEAPP-GFCCVEGCSA-N
MW298.48 g/mol
LogP2.19
Rot. Bonds4

About 1-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-thiophen-2-ylethanone

1-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-thiophen-2-ylethanone (PubChem CID 97105217) has the molecular formula C14H22N2OS2 and a molecular weight of 298.48 g/mol. Its IUPAC name is 1-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-thiophen-2-ylethanone
PubChem CID97105217
Molecular FormulaC14H22N2OS2
Molecular Weight298.48 g/mol
Exact Mass298.12
IUPAC Name1-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-thiophen-2-ylethanone
SMILESCN(C)C[C@@H]1CSCCCN1C(=O)Cc1cccs1
InChIInChI=1S/C14H22N2OS2/c1-15(2)10-12-11-18-7-4-6-16(12)14(17)9-13-5-3-8-19-13/h3,5,8,12H,4,6-7,9-11H2,1-2H3/t12-/m1/s1
InChIKeyAJCCKINFUKEAPP-GFCCVEGCSA-N
XLogP2.19
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.48
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(dimethylamino)methyl]-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568260
1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-methoxyphenyl)ethanone
CID 90568151
3-(benzenesulfonyl)-1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]propan-1-one
CID 90568215
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 39086648
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 81483813
1-[(3R)-3-(2-iminopentyl)thiomorpholin-4-yl]-2-thiophen-2-ylethanone
CID 174251090
1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone
CID 90568147
2-[4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutyl]isoindole-1,3-dione
CID 90568232
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119650884
(5-bromofuran-2-yl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 97105221
(4-tert-butylphenyl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 97107266
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone
CID 90568025

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-thiophen-2-ylethanone (CID 97105217) is 1-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-thiophen-2-ylethanone is CN(C)C[C@@H]1CSCCCN1C(=O)Cc1cccs1.
What is the InChIKey of 1-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-thiophen-2-ylethanone?
The InChIKey is AJCCKINFUKEAPP-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H22N2OS2/c1-15(2)10-12-11-18-7-4-6-16(12)14(17)9-13-5-3-8-19-13/h3,5,8,12H,4,6-7,9-11H2,1-2H3/t12-/m1/s1.
What are the key properties of 1-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-thiophen-2-ylethanone?
1-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-thiophen-2-ylethanone has a molecular weight of 298.48 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 97105217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).