N-[4-chloro-3-[(2-methylcyclopenten-1-yl)methoxy]phenyl]-1,3-thiazol-2-amine

C16H17ClN2OS — CID 15956112

IUPACN-[4-chloro-3-[(2-methylcyclopenten-1-yl)methoxy]phenyl]-1,3-thiazol-2-amine
SMILESCC1=C(COc2cc(Nc3nccs3)ccc2Cl)CCC1
InChIInChI=1S/C16H17ClN2OS/c1-11-3-2-4-12(11)10-20-15-9-13(5-6-14(15)17)19-16-18-7-8-21-16/h5-9H,2-4,10H2,1H3,(H,18,19)
InChIKeyHGNYYRMDXRYNFF-UHFFFAOYSA-N
MW320.85 g/mol
LogP5.42
Rot. Bonds5

About N-[4-chloro-3-[(2-methylcyclopenten-1-yl)methoxy]phenyl]-1,3-thiazol-2-amine

N-[4-chloro-3-[(2-methylcyclopenten-1-yl)methoxy]phenyl]-1,3-thiazol-2-amine (PubChem CID 15956112) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is N-[4-chloro-3-[(2-methylcyclopenten-1-yl)methoxy]phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[4-chloro-3-[(2-methylcyclopenten-1-yl)methoxy]phenyl]-1,3-thiazol-2-amine
PubChem CID15956112
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC NameN-[4-chloro-3-[(2-methylcyclopenten-1-yl)methoxy]phenyl]-1,3-thiazol-2-amine
SMILESCC1=C(COc2cc(Nc3nccs3)ccc2Cl)CCC1
InChIInChI=1S/C16H17ClN2OS/c1-11-3-2-4-12(11)10-20-15-9-13(5-6-14(15)17)19-16-18-7-8-21-16/h5-9H,2-4,10H2,1H3,(H,18,19)
InChIKeyHGNYYRMDXRYNFF-UHFFFAOYSA-N
XLogP5.42
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.85
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(2-methylcyclopenten-1-yl)methoxy]phenyl]-1,3-thiazol-2-amine?
The IUPAC name of N-[4-chloro-3-[(2-methylcyclopenten-1-yl)methoxy]phenyl]-1,3-thiazol-2-amine (CID 15956112) is N-[4-chloro-3-[(2-methylcyclopenten-1-yl)methoxy]phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[4-chloro-3-[(2-methylcyclopenten-1-yl)methoxy]phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[4-chloro-3-[(2-methylcyclopenten-1-yl)methoxy]phenyl]-1,3-thiazol-2-amine is CC1=C(COc2cc(Nc3nccs3)ccc2Cl)CCC1.
What is the InChIKey of N-[4-chloro-3-[(2-methylcyclopenten-1-yl)methoxy]phenyl]-1,3-thiazol-2-amine?
The InChIKey is HGNYYRMDXRYNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-11-3-2-4-12(11)10-20-15-9-13(5-6-14(15)17)19-16-18-7-8-21-16/h5-9H,2-4,10H2,1H3,(H,18,19).
What are the key properties of N-[4-chloro-3-[(2-methylcyclopenten-1-yl)methoxy]phenyl]-1,3-thiazol-2-amine?
N-[4-chloro-3-[(2-methylcyclopenten-1-yl)methoxy]phenyl]-1,3-thiazol-2-amine has a molecular weight of 320.85 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(2-methylcyclopenten-1-yl)methoxy]phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 15956112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).