3-[(4-amino-1,3-benzothiazol-5-yl)-propan-2-ylamino]propan-1-ol

C13H19N3OS — CID 54993234

IUPAC3-[(4-amino-1,3-benzothiazol-5-yl)-propan-2-ylamino]propan-1-ol
SMILESCC(C)N(CCCO)c1ccc2scnc2c1N
InChIInChI=1S/C13H19N3OS/c1-9(2)16(6-3-7-17)10-4-5-11-13(12(10)14)15-8-18-11/h4-5,8-9,17H,3,6-7,14H2,1-2H3
InChIKeyRCVNMPWGVAMCBO-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.48
Rot. Bonds5

About 3-[(4-amino-1,3-benzothiazol-5-yl)-propan-2-ylamino]propan-1-ol

3-[(4-amino-1,3-benzothiazol-5-yl)-propan-2-ylamino]propan-1-ol (PubChem CID 54993234) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 3-[(4-amino-1,3-benzothiazol-5-yl)-propan-2-ylamino]propan-1-ol.

Molecular Properties

Compound Name3-[(4-amino-1,3-benzothiazol-5-yl)-propan-2-ylamino]propan-1-ol
PubChem CID54993234
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name3-[(4-amino-1,3-benzothiazol-5-yl)-propan-2-ylamino]propan-1-ol
SMILESCC(C)N(CCCO)c1ccc2scnc2c1N
InChIInChI=1S/C13H19N3OS/c1-9(2)16(6-3-7-17)10-4-5-11-13(12(10)14)15-8-18-11/h4-5,8-9,17H,3,6-7,14H2,1-2H3
InChIKeyRCVNMPWGVAMCBO-UHFFFAOYSA-N
XLogP2.48
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.48
H-Bond Donors ≤ 52
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 3-[(4-amino-1,3-benzothiazol-5-yl)-propan-2-ylamino]propan-1-ol?
The IUPAC name of 3-[(4-amino-1,3-benzothiazol-5-yl)-propan-2-ylamino]propan-1-ol (CID 54993234) is 3-[(4-amino-1,3-benzothiazol-5-yl)-propan-2-ylamino]propan-1-ol.
What is the SMILES notation for 3-[(4-amino-1,3-benzothiazol-5-yl)-propan-2-ylamino]propan-1-ol?
The canonical SMILES for 3-[(4-amino-1,3-benzothiazol-5-yl)-propan-2-ylamino]propan-1-ol is CC(C)N(CCCO)c1ccc2scnc2c1N.
What is the InChIKey of 3-[(4-amino-1,3-benzothiazol-5-yl)-propan-2-ylamino]propan-1-ol?
The InChIKey is RCVNMPWGVAMCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-9(2)16(6-3-7-17)10-4-5-11-13(12(10)14)15-8-18-11/h4-5,8-9,17H,3,6-7,14H2,1-2H3.
What are the key properties of 3-[(4-amino-1,3-benzothiazol-5-yl)-propan-2-ylamino]propan-1-ol?
3-[(4-amino-1,3-benzothiazol-5-yl)-propan-2-ylamino]propan-1-ol has a molecular weight of 265.38 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-1,3-benzothiazol-5-yl)-propan-2-ylamino]propan-1-ol is sourced from PubChem (CID 54993234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).