N-butyl-4-[1-(4-chlorophenyl)cyclobutyl]-1,3-thiazol-2-amine

C17H21ClN2S — CID 20628082

IUPACN-butyl-4-[1-(4-chlorophenyl)cyclobutyl]-1,3-thiazol-2-amine
SMILESCCCCNc1nc(C2(c3ccc(Cl)cc3)CCC2)cs1
InChIInChI=1S/C17H21ClN2S/c1-2-3-11-19-16-20-15(12-21-16)17(9-4-10-17)13-5-7-14(18)8-6-13/h5-8,12H,2-4,9-11H2,1H3,(H,19,20)
InChIKeyHTPSFFFHDBBSFE-UHFFFAOYSA-N
MW320.89 g/mol
LogP5.48
Rot. Bonds6

About N-butyl-4-[1-(4-chlorophenyl)cyclobutyl]-1,3-thiazol-2-amine

N-butyl-4-[1-(4-chlorophenyl)cyclobutyl]-1,3-thiazol-2-amine (PubChem CID 20628082) has the molecular formula C17H21ClN2S and a molecular weight of 320.89 g/mol. Its IUPAC name is N-butyl-4-[1-(4-chlorophenyl)cyclobutyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-butyl-4-[1-(4-chlorophenyl)cyclobutyl]-1,3-thiazol-2-amine
PubChem CID20628082
Molecular FormulaC17H21ClN2S
Molecular Weight320.89 g/mol
Exact Mass320.11
IUPAC NameN-butyl-4-[1-(4-chlorophenyl)cyclobutyl]-1,3-thiazol-2-amine
SMILESCCCCNc1nc(C2(c3ccc(Cl)cc3)CCC2)cs1
InChIInChI=1S/C17H21ClN2S/c1-2-3-11-19-16-20-15(12-21-16)17(9-4-10-17)13-5-7-14(18)8-6-13/h5-8,12H,2-4,9-11H2,1H3,(H,19,20)
InChIKeyHTPSFFFHDBBSFE-UHFFFAOYSA-N
XLogP5.48
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.89
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-butyl-4-[1-(4-chlorophenyl)cyclobutyl]-1,3-thiazol-2-amine?
The IUPAC name of N-butyl-4-[1-(4-chlorophenyl)cyclobutyl]-1,3-thiazol-2-amine (CID 20628082) is N-butyl-4-[1-(4-chlorophenyl)cyclobutyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-butyl-4-[1-(4-chlorophenyl)cyclobutyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-butyl-4-[1-(4-chlorophenyl)cyclobutyl]-1,3-thiazol-2-amine is CCCCNc1nc(C2(c3ccc(Cl)cc3)CCC2)cs1.
What is the InChIKey of N-butyl-4-[1-(4-chlorophenyl)cyclobutyl]-1,3-thiazol-2-amine?
The InChIKey is HTPSFFFHDBBSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2S/c1-2-3-11-19-16-20-15(12-21-16)17(9-4-10-17)13-5-7-14(18)8-6-13/h5-8,12H,2-4,9-11H2,1H3,(H,19,20).
What are the key properties of N-butyl-4-[1-(4-chlorophenyl)cyclobutyl]-1,3-thiazol-2-amine?
N-butyl-4-[1-(4-chlorophenyl)cyclobutyl]-1,3-thiazol-2-amine has a molecular weight of 320.89 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[1-(4-chlorophenyl)cyclobutyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 20628082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).