N-[(4-chloro-2-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine

C18H21ClFN3S — CID 120845336

IUPACN-[(4-chloro-2-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine
SMILESFc1cc(Cl)ccc1CN(Cc1nccs1)C1CC12CCNCC2
InChIInChI=1S/C18H21ClFN3S/c19-14-2-1-13(15(20)9-14)11-23(12-17-22-7-8-24-17)16-10-18(16)3-5-21-6-4-18/h1-2,7-9,16,21H,3-6,10-12H2
InChIKeySVHJIBNEONBTDX-UHFFFAOYSA-N
MW365.91 g/mol
LogP4.08
Rot. Bonds5

About N-[(4-chloro-2-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine

N-[(4-chloro-2-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine (PubChem CID 120845336) has the molecular formula C18H21ClFN3S and a molecular weight of 365.91 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine
PubChem CID120845336
Molecular FormulaC18H21ClFN3S
Molecular Weight365.91 g/mol
Exact Mass365.11
IUPAC NameN-[(4-chloro-2-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine
SMILESFc1cc(Cl)ccc1CN(Cc1nccs1)C1CC12CCNCC2
InChIInChI=1S/C18H21ClFN3S/c19-14-2-1-13(15(20)9-14)11-23(12-17-22-7-8-24-17)16-10-18(16)3-5-21-6-4-18/h1-2,7-9,16,21H,3-6,10-12H2
InChIKeySVHJIBNEONBTDX-UHFFFAOYSA-N
XLogP4.08
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine (CID 120845336) is N-[(4-chloro-2-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine is Fc1cc(Cl)ccc1CN(Cc1nccs1)C1CC12CCNCC2.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine?
The InChIKey is SVHJIBNEONBTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3S/c19-14-2-1-13(15(20)9-14)11-23(12-17-22-7-8-24-17)16-10-18(16)3-5-21-6-4-18/h1-2,7-9,16,21H,3-6,10-12H2.
What are the key properties of N-[(4-chloro-2-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine?
N-[(4-chloro-2-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine has a molecular weight of 365.91 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine is sourced from PubChem (CID 120845336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).