1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N,N-dimethylpiperidin-3-amine

C17H23ClN4S — CID 168581633

IUPAC1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N,N-dimethylpiperidin-3-amine
SMILESCN(C)C1CCCN(c2ccc(NCc3cnc(Cl)s3)cc2)C1
InChIInChI=1S/C17H23ClN4S/c1-21(2)15-4-3-9-22(12-15)14-7-5-13(6-8-14)19-10-16-11-20-17(18)23-16/h5-8,11,15,19H,3-4,9-10,12H2,1-2H3
InChIKeyRFPIUERPNBRVCA-UHFFFAOYSA-N
MW350.92 g/mol
LogP3.94
Rot. Bonds5

About 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N,N-dimethylpiperidin-3-amine

1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N,N-dimethylpiperidin-3-amine (PubChem CID 168581633) has the molecular formula C17H23ClN4S and a molecular weight of 350.92 g/mol. Its IUPAC name is 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N,N-dimethylpiperidin-3-amine.

Molecular Properties

Compound Name1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N,N-dimethylpiperidin-3-amine
PubChem CID168581633
Molecular FormulaC17H23ClN4S
Molecular Weight350.92 g/mol
Exact Mass350.13
IUPAC Name1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N,N-dimethylpiperidin-3-amine
SMILESCN(C)C1CCCN(c2ccc(NCc3cnc(Cl)s3)cc2)C1
InChIInChI=1S/C17H23ClN4S/c1-21(2)15-4-3-9-22(12-15)14-7-5-13(6-8-14)19-10-16-11-20-17(18)23-16/h5-8,11,15,19H,3-4,9-10,12H2,1-2H3
InChIKeyRFPIUERPNBRVCA-UHFFFAOYSA-N
XLogP3.94
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.92
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N,N-dimethylpiperidin-3-amine?
The IUPAC name of 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N,N-dimethylpiperidin-3-amine (CID 168581633) is 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N,N-dimethylpiperidin-3-amine.
What is the SMILES notation for 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N,N-dimethylpiperidin-3-amine?
The canonical SMILES for 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N,N-dimethylpiperidin-3-amine is CN(C)C1CCCN(c2ccc(NCc3cnc(Cl)s3)cc2)C1.
What is the InChIKey of 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N,N-dimethylpiperidin-3-amine?
The InChIKey is RFPIUERPNBRVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4S/c1-21(2)15-4-3-9-22(12-15)14-7-5-13(6-8-14)19-10-16-11-20-17(18)23-16/h5-8,11,15,19H,3-4,9-10,12H2,1-2H3.
What are the key properties of 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N,N-dimethylpiperidin-3-amine?
1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N,N-dimethylpiperidin-3-amine has a molecular weight of 350.92 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N,N-dimethylpiperidin-3-amine is sourced from PubChem (CID 168581633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).