1-(1,3-benzothiazol-6-yl)-3-propyl-1,4-diazepane-2,5-dione

C15H17N3O2S — CID 107806718

IUPAC1-(1,3-benzothiazol-6-yl)-3-propyl-1,4-diazepane-2,5-dione
SMILESCCCC1NC(=O)CCN(c2ccc3ncsc3c2)C1=O
InChIInChI=1S/C15H17N3O2S/c1-2-3-12-15(20)18(7-6-14(19)17-12)10-4-5-11-13(8-10)21-9-16-11/h4-5,8-9,12H,2-3,6-7H2,1H3,(H,17,19)
InChIKeyMVCJZYUABYJEQT-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.32
Rot. Bonds3

About 1-(1,3-benzothiazol-6-yl)-3-propyl-1,4-diazepane-2,5-dione

1-(1,3-benzothiazol-6-yl)-3-propyl-1,4-diazepane-2,5-dione (PubChem CID 107806718) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-6-yl)-3-propyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(1,3-benzothiazol-6-yl)-3-propyl-1,4-diazepane-2,5-dione
PubChem CID107806718
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name1-(1,3-benzothiazol-6-yl)-3-propyl-1,4-diazepane-2,5-dione
SMILESCCCC1NC(=O)CCN(c2ccc3ncsc3c2)C1=O
InChIInChI=1S/C15H17N3O2S/c1-2-3-12-15(20)18(7-6-14(19)17-12)10-4-5-11-13(8-10)21-9-16-11/h4-5,8-9,12H,2-3,6-7H2,1H3,(H,17,19)
InChIKeyMVCJZYUABYJEQT-UHFFFAOYSA-N
XLogP2.32
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-6-yl)-3-propyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(1,3-benzothiazol-6-yl)-3-propyl-1,4-diazepane-2,5-dione (CID 107806718) is 1-(1,3-benzothiazol-6-yl)-3-propyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(1,3-benzothiazol-6-yl)-3-propyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(1,3-benzothiazol-6-yl)-3-propyl-1,4-diazepane-2,5-dione is CCCC1NC(=O)CCN(c2ccc3ncsc3c2)C1=O.
What is the InChIKey of 1-(1,3-benzothiazol-6-yl)-3-propyl-1,4-diazepane-2,5-dione?
The InChIKey is MVCJZYUABYJEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-2-3-12-15(20)18(7-6-14(19)17-12)10-4-5-11-13(8-10)21-9-16-11/h4-5,8-9,12H,2-3,6-7H2,1H3,(H,17,19).
What are the key properties of 1-(1,3-benzothiazol-6-yl)-3-propyl-1,4-diazepane-2,5-dione?
1-(1,3-benzothiazol-6-yl)-3-propyl-1,4-diazepane-2,5-dione has a molecular weight of 303.39 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-6-yl)-3-propyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 107806718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).