[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

C13H21N3OS2 — CID 71801697

IUPAC[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCCSCC2CN(C)C)cs1
InChIInChI=1S/C13H21N3OS2/c1-10-14-12(9-19-10)13(17)16-5-4-6-18-8-11(16)7-15(2)3/h9,11H,4-8H2,1-3H3
InChIKeyCKXSERDVLJGHQM-UHFFFAOYSA-N
MW299.47 g/mol
LogP1.96
Rot. Bonds3

About [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 71801697) has the molecular formula C13H21N3OS2 and a molecular weight of 299.47 g/mol. Its IUPAC name is [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
PubChem CID71801697
Molecular FormulaC13H21N3OS2
Molecular Weight299.47 g/mol
Exact Mass299.11
IUPAC Name[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCCSCC2CN(C)C)cs1
InChIInChI=1S/C13H21N3OS2/c1-10-14-12(9-19-10)13(17)16-5-4-6-18-8-11(16)7-15(2)3/h9,11H,4-8H2,1-3H3
InChIKeyCKXSERDVLJGHQM-UHFFFAOYSA-N
XLogP1.96
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.47
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (CID 71801697) is [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CCCSCC2CN(C)C)cs1.
What is the InChIKey of [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The InChIKey is CKXSERDVLJGHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS2/c1-10-14-12(9-19-10)13(17)16-5-4-6-18-8-11(16)7-15(2)3/h9,11H,4-8H2,1-3H3.
What are the key properties of [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 299.47 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 71801697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).