3-[(dimethylamino)methyl]-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide

C17H27N3OS — CID 90568255

IUPAC3-[(dimethylamino)methyl]-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide
SMILESCN(C)CC1CSCCCN1C(=O)NCCc1ccccc1
InChIInChI=1S/C17H27N3OS/c1-19(2)13-16-14-22-12-6-11-20(16)17(21)18-10-9-15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-14H2,1-2H3,(H,18,21)
InChIKeyTXUIZKIGDKYKLW-UHFFFAOYSA-N
MW321.49 g/mol
LogP2.31
Rot. Bonds5

About 3-[(dimethylamino)methyl]-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide

3-[(dimethylamino)methyl]-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide (PubChem CID 90568255) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide
PubChem CID90568255
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name3-[(dimethylamino)methyl]-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide
SMILESCN(C)CC1CSCCCN1C(=O)NCCc1ccccc1
InChIInChI=1S/C17H27N3OS/c1-19(2)13-16-14-22-12-6-11-20(16)17(21)18-10-9-15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-14H2,1-2H3,(H,18,21)
InChIKeyTXUIZKIGDKYKLW-UHFFFAOYSA-N
XLogP2.31
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzylsulfanyl-1-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]ethanone
CID 97105216
3-[(dimethylamino)methyl]-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568260
N-[2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 71801817
3-(benzenesulfonyl)-1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]propan-1-one
CID 90568215
(3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 97105385
(3R)-3-[(dimethylamino)methyl]-N-[3-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide
CID 97105237
methyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]benzoate
CID 90568047
2-[4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutyl]isoindole-1,3-dione
CID 90568232
(5-bromofuran-2-yl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 97105221
1-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-thiophen-2-ylethanone
CID 97105217
(2S)-1-(2-phenylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 28509967
(4-tert-butylphenyl)-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 71801706

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of 3-[(dimethylamino)methyl]-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide (CID 90568255) is 3-[(dimethylamino)methyl]-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for 3-[(dimethylamino)methyl]-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for 3-[(dimethylamino)methyl]-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide is CN(C)CC1CSCCCN1C(=O)NCCc1ccccc1.
What is the InChIKey of 3-[(dimethylamino)methyl]-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is TXUIZKIGDKYKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-19(2)13-16-14-22-12-6-11-20(16)17(21)18-10-9-15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-14H2,1-2H3,(H,18,21).
What are the key properties of 3-[(dimethylamino)methyl]-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide?
3-[(dimethylamino)methyl]-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 321.49 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 90568255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).