4-[3-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino]propyl]-1,3-thiazol-2-amine

C18H23N5OS — CID 72927530

IUPAC4-[3-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino]propyl]-1,3-thiazol-2-amine
SMILESNc1nc(CCCNC2CCN(c3nc4ccccc4o3)CC2)cs1
InChIInChI=1S/C18H23N5OS/c19-17-21-14(12-25-17)4-3-9-20-13-7-10-23(11-8-13)18-22-15-5-1-2-6-16(15)24-18/h1-2,5-6,12-13,20H,3-4,7-11H2,(H2,19,21)
InChIKeyRPHCSACJHVQTAC-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.06
Rot. Bonds6

About 4-[3-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino]propyl]-1,3-thiazol-2-amine

4-[3-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino]propyl]-1,3-thiazol-2-amine (PubChem CID 72927530) has the molecular formula C18H23N5OS and a molecular weight of 357.48 g/mol. Its IUPAC name is 4-[3-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino]propyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[3-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino]propyl]-1,3-thiazol-2-amine
PubChem CID72927530
Molecular FormulaC18H23N5OS
Molecular Weight357.48 g/mol
Exact Mass357.16
IUPAC Name4-[3-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino]propyl]-1,3-thiazol-2-amine
SMILESNc1nc(CCCNC2CCN(c3nc4ccccc4o3)CC2)cs1
InChIInChI=1S/C18H23N5OS/c19-17-21-14(12-25-17)4-3-9-20-13-7-10-23(11-8-13)18-22-15-5-1-2-6-16(15)24-18/h1-2,5-6,12-13,20H,3-4,7-11H2,(H2,19,21)
InChIKeyRPHCSACJHVQTAC-UHFFFAOYSA-N
XLogP3.06
TPSA80.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-[3-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino]propyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[3-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino]propyl]-1,3-thiazol-2-amine (CID 72927530) is 4-[3-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino]propyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[3-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino]propyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[3-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino]propyl]-1,3-thiazol-2-amine is Nc1nc(CCCNC2CCN(c3nc4ccccc4o3)CC2)cs1.
What is the InChIKey of 4-[3-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino]propyl]-1,3-thiazol-2-amine?
The InChIKey is RPHCSACJHVQTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS/c19-17-21-14(12-25-17)4-3-9-20-13-7-10-23(11-8-13)18-22-15-5-1-2-6-16(15)24-18/h1-2,5-6,12-13,20H,3-4,7-11H2,(H2,19,21).
What are the key properties of 4-[3-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino]propyl]-1,3-thiazol-2-amine?
4-[3-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino]propyl]-1,3-thiazol-2-amine has a molecular weight of 357.48 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino]propyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 72927530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).