1,3-benzothiazol-6-yl-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone

C16H21N3OS2 — CID 97041049

IUPAC1,3-benzothiazol-6-yl-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
SMILESCN(C)C[C@H]1CSCCCN1C(=O)c1ccc2ncsc2c1
InChIInChI=1S/C16H21N3OS2/c1-18(2)9-13-10-21-7-3-6-19(13)16(20)12-4-5-14-15(8-12)22-11-17-14/h4-5,8,11,13H,3,6-7,9-10H2,1-2H3/t13-/m0/s1
InChIKeyJQBZMIGRCXTLDD-ZDUSSCGKSA-N
MW335.50 g/mol
LogP2.81
Rot. Bonds3

About 1,3-benzothiazol-6-yl-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone

1,3-benzothiazol-6-yl-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone (PubChem CID 97041049) has the molecular formula C16H21N3OS2 and a molecular weight of 335.50 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
PubChem CID97041049
Molecular FormulaC16H21N3OS2
Molecular Weight335.50 g/mol
Exact Mass335.11
IUPAC Name1,3-benzothiazol-6-yl-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
SMILESCN(C)C[C@H]1CSCCCN1C(=O)c1ccc2ncsc2c1
InChIInChI=1S/C16H21N3OS2/c1-18(2)9-13-10-21-7-3-6-19(13)16(20)12-4-5-14-15(8-12)22-11-17-14/h4-5,8,11,13H,3,6-7,9-10H2,1-2H3/t13-/m0/s1
InChIKeyJQBZMIGRCXTLDD-ZDUSSCGKSA-N
XLogP2.81
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,3-benzothiazol-6-yl-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(3-fluorophenyl)methanone
CID 90568108
1,3-benzothiazol-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61410984
(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
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]-[3-(tetrazol-1-yl)phenyl]methanone
CID 90568014
(5-bromofuran-2-yl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 97105221
1,3-benzothiazol-6-yl-[4-(methylamino)piperidin-1-yl]methanone
CID 119562736
(4R)-3-(1,3-benzothiazole-6-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61143328
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone
CID 90568025
methyl 1-(1,3-benzothiazole-6-carbonyl)piperidine-4-carboxylate
CID 43404805

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone (CID 97041049) is 1,3-benzothiazol-6-yl-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone is CN(C)C[C@H]1CSCCCN1C(=O)c1ccc2ncsc2c1.
What is the InChIKey of 1,3-benzothiazol-6-yl-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone?
The InChIKey is JQBZMIGRCXTLDD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3OS2/c1-18(2)9-13-10-21-7-3-6-19(13)16(20)12-4-5-14-15(8-12)22-11-17-14/h4-5,8,11,13H,3,6-7,9-10H2,1-2H3/t13-/m0/s1.
What are the key properties of 1,3-benzothiazol-6-yl-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone?
1,3-benzothiazol-6-yl-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone has a molecular weight of 335.50 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 97041049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).