5-(1,4-thiazepan-4-yl)-1,3-benzothiazol-4-amine

C12H15N3S2 — CID 61419018

IUPAC5-(1,4-thiazepan-4-yl)-1,3-benzothiazol-4-amine
SMILESNc1c(N2CCCSCC2)ccc2scnc12
InChIInChI=1S/C12H15N3S2/c13-11-9(15-4-1-6-16-7-5-15)2-3-10-12(11)14-8-17-10/h2-3,8H,1,4-7,13H2
InChIKeyCOHUZGVHXRICTG-UHFFFAOYSA-N
MW265.41 g/mol
LogP2.82
Rot. Bonds1

About 5-(1,4-thiazepan-4-yl)-1,3-benzothiazol-4-amine

5-(1,4-thiazepan-4-yl)-1,3-benzothiazol-4-amine (PubChem CID 61419018) has the molecular formula C12H15N3S2 and a molecular weight of 265.41 g/mol. Its IUPAC name is 5-(1,4-thiazepan-4-yl)-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name5-(1,4-thiazepan-4-yl)-1,3-benzothiazol-4-amine
PubChem CID61419018
Molecular FormulaC12H15N3S2
Molecular Weight265.41 g/mol
Exact Mass265.07
IUPAC Name5-(1,4-thiazepan-4-yl)-1,3-benzothiazol-4-amine
SMILESNc1c(N2CCCSCC2)ccc2scnc12
InChIInChI=1S/C12H15N3S2/c13-11-9(15-4-1-6-16-7-5-15)2-3-10-12(11)14-8-17-10/h2-3,8H,1,4-7,13H2
InChIKeyCOHUZGVHXRICTG-UHFFFAOYSA-N
XLogP2.82
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-thiazepan-4-yl)-1,3-benzothiazol-4-amine?
The IUPAC name of 5-(1,4-thiazepan-4-yl)-1,3-benzothiazol-4-amine (CID 61419018) is 5-(1,4-thiazepan-4-yl)-1,3-benzothiazol-4-amine.
What is the SMILES notation for 5-(1,4-thiazepan-4-yl)-1,3-benzothiazol-4-amine?
The canonical SMILES for 5-(1,4-thiazepan-4-yl)-1,3-benzothiazol-4-amine is Nc1c(N2CCCSCC2)ccc2scnc12.
What is the InChIKey of 5-(1,4-thiazepan-4-yl)-1,3-benzothiazol-4-amine?
The InChIKey is COHUZGVHXRICTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S2/c13-11-9(15-4-1-6-16-7-5-15)2-3-10-12(11)14-8-17-10/h2-3,8H,1,4-7,13H2.
What are the key properties of 5-(1,4-thiazepan-4-yl)-1,3-benzothiazol-4-amine?
5-(1,4-thiazepan-4-yl)-1,3-benzothiazol-4-amine has a molecular weight of 265.41 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-thiazepan-4-yl)-1,3-benzothiazol-4-amine is sourced from PubChem (CID 61419018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).