1-(1,3-benzothiazol-2-ylmethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione

C15H17N3O2S — CID 104632290

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
SMILESCC1(C)NC(=O)CCN(Cc2nc3ccccc3s2)C1=O
InChIInChI=1S/C15H17N3O2S/c1-15(2)14(20)18(8-7-12(19)17-15)9-13-16-10-5-3-4-6-11(10)21-13/h3-6H,7-9H2,1-2H3,(H,17,19)
InChIKeyZZSDIBBQCQMLHR-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.92
Rot. Bonds2

About 1-(1,3-benzothiazol-2-ylmethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione

1-(1,3-benzothiazol-2-ylmethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione (PubChem CID 104632290) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
PubChem CID104632290
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
SMILESCC1(C)NC(=O)CCN(Cc2nc3ccccc3s2)C1=O
InChIInChI=1S/C15H17N3O2S/c1-15(2)14(20)18(8-7-12(19)17-15)9-13-16-10-5-3-4-6-11(10)21-13/h3-6H,7-9H2,1-2H3,(H,17,19)
InChIKeyZZSDIBBQCQMLHR-UHFFFAOYSA-N
XLogP1.92
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)-5,5-dimethylimidazolidine-2,4-dione
CID 104632098
3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 2701734
(5R)-3-(1,3-benzothiazol-2-ylmethyl)-5-methyl-5-naphthalen-2-ylimidazolidine-2,4-dione
CID 9439740
3-(1,3-benzothiazol-2-ylmethyl)-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 42898025
(5S)-3-(1,3-benzothiazol-2-ylmethyl)-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione
CID 7595902
3-(1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 70757949
(5R)-3-(1,3-benzothiazol-2-ylmethyl)-5-(2-bromophenyl)-5-methylimidazolidine-2,4-dione
CID 2702495
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
1-(1,3-benzothiazol-2-ylmethyl)-3-propan-2-ylpiperazine-2,5-dione
CID 104632279
4-amino-1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one
CID 168700336
3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazinane-2,4-dione
CID 72926617
9-(1,3-benzothiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 162638803

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione (CID 104632290) is 1-(1,3-benzothiazol-2-ylmethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione is CC1(C)NC(=O)CCN(Cc2nc3ccccc3s2)C1=O.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
The InChIKey is ZZSDIBBQCQMLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-15(2)14(20)18(8-7-12(19)17-15)9-13-16-10-5-3-4-6-11(10)21-13/h3-6H,7-9H2,1-2H3,(H,17,19).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
1-(1,3-benzothiazol-2-ylmethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione has a molecular weight of 303.39 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 104632290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).