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

C14H23N3OS2 — CID 90568260

IUPAC3-[(dimethylamino)methyl]-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide
SMILESCN(C)CC1CSCCCN1C(=O)NCc1cccs1
InChIInChI=1S/C14H23N3OS2/c1-16(2)10-12-11-19-7-4-6-17(12)14(18)15-9-13-5-3-8-20-13/h3,5,8,12H,4,6-7,9-11H2,1-2H3,(H,15,18)
InChIKeyWYJCUFJUIOMLPJ-UHFFFAOYSA-N
MW313.49 g/mol
LogP2.33
Rot. Bonds4

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

3-[(dimethylamino)methyl]-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide (PubChem CID 90568260) has the molecular formula C14H23N3OS2 and a molecular weight of 313.49 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide
PubChem CID90568260
Molecular FormulaC14H23N3OS2
Molecular Weight313.49 g/mol
Exact Mass313.13
IUPAC Name3-[(dimethylamino)methyl]-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide
SMILESCN(C)CC1CSCCCN1C(=O)NCc1cccs1
InChIInChI=1S/C14H23N3OS2/c1-16(2)10-12-11-19-7-4-6-17(12)14(18)15-9-13-5-3-8-20-13/h3,5,8,12H,4,6-7,9-11H2,1-2H3,(H,15,18)
InChIKeyWYJCUFJUIOMLPJ-UHFFFAOYSA-N
XLogP2.33
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-thiophen-2-ylethanone
CID 97105217
3-[(dimethylamino)methyl]-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide
CID 90568255
3-(benzenesulfonyl)-1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]propan-1-one
CID 90568215
(2R)-2-(benzenesulfonylmethyl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 97415022
(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
(5-bromofuran-2-yl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 97105221
2-[4-(2-thiophen-2-ylethylcarbamoyl)thiomorpholin-3-yl]acetic acid
CID 66443935
2-(2-hydroxy-2-phenylethyl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 111476043
(4-tert-butylphenyl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 97107266
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90568096
(3R)-3-phenyl-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 51895132

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of 3-[(dimethylamino)methyl]-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide (CID 90568260) is 3-[(dimethylamino)methyl]-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for 3-[(dimethylamino)methyl]-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for 3-[(dimethylamino)methyl]-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide is CN(C)CC1CSCCCN1C(=O)NCc1cccs1.
What is the InChIKey of 3-[(dimethylamino)methyl]-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is WYJCUFJUIOMLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS2/c1-16(2)10-12-11-19-7-4-6-17(12)14(18)15-9-13-5-3-8-20-13/h3,5,8,12H,4,6-7,9-11H2,1-2H3,(H,15,18).
What are the key properties of 3-[(dimethylamino)methyl]-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide?
3-[(dimethylamino)methyl]-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 313.49 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 90568260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).