[2-(3-aminopropylamino)-1,3-thiazol-5-yl]-(2-methylphenyl)methanone

C14H17N3OS — CID 23442548

IUPAC[2-(3-aminopropylamino)-1,3-thiazol-5-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)c1cnc(NCCCN)s1
InChIInChI=1S/C14H17N3OS/c1-10-5-2-3-6-11(10)13(18)12-9-17-14(19-12)16-8-4-7-15/h2-3,5-6,9H,4,7-8,15H2,1H3,(H,16,17)
InChIKeyHLABGJLUTKJSBA-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.44
Rot. Bonds6

About [2-(3-aminopropylamino)-1,3-thiazol-5-yl]-(2-methylphenyl)methanone

[2-(3-aminopropylamino)-1,3-thiazol-5-yl]-(2-methylphenyl)methanone (PubChem CID 23442548) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is [2-(3-aminopropylamino)-1,3-thiazol-5-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[2-(3-aminopropylamino)-1,3-thiazol-5-yl]-(2-methylphenyl)methanone
PubChem CID23442548
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name[2-(3-aminopropylamino)-1,3-thiazol-5-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)c1cnc(NCCCN)s1
InChIInChI=1S/C14H17N3OS/c1-10-5-2-3-6-11(10)13(18)12-9-17-14(19-12)16-8-4-7-15/h2-3,5-6,9H,4,7-8,15H2,1H3,(H,16,17)
InChIKeyHLABGJLUTKJSBA-UHFFFAOYSA-N
XLogP2.44
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-aminopropylamino)-1,3-thiazol-5-yl]-(2-methylphenyl)methanone?
The IUPAC name of [2-(3-aminopropylamino)-1,3-thiazol-5-yl]-(2-methylphenyl)methanone (CID 23442548) is [2-(3-aminopropylamino)-1,3-thiazol-5-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [2-(3-aminopropylamino)-1,3-thiazol-5-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [2-(3-aminopropylamino)-1,3-thiazol-5-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)c1cnc(NCCCN)s1.
What is the InChIKey of [2-(3-aminopropylamino)-1,3-thiazol-5-yl]-(2-methylphenyl)methanone?
The InChIKey is HLABGJLUTKJSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-10-5-2-3-6-11(10)13(18)12-9-17-14(19-12)16-8-4-7-15/h2-3,5-6,9H,4,7-8,15H2,1H3,(H,16,17).
What are the key properties of [2-(3-aminopropylamino)-1,3-thiazol-5-yl]-(2-methylphenyl)methanone?
[2-(3-aminopropylamino)-1,3-thiazol-5-yl]-(2-methylphenyl)methanone has a molecular weight of 275.38 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-aminopropylamino)-1,3-thiazol-5-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 23442548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).