N,N-dimethyl-2-[3-(2-methyl-1,3-thiazol-5-yl)quinolin-2-yl]sulfanylethanamine;oxalic acid

C19H21N3O4S2 — CID 14001293

IUPACN,N-dimethyl-2-[3-(2-methyl-1,3-thiazol-5-yl)quinolin-2-yl]sulfanylethanamine;oxalic acid
SMILESCc1ncc(-c2cc3ccccc3nc2SCCN(C)C)s1.O=C(O)C(=O)O
InChIInChI=1S/C17H19N3S2.C2H2O4/c1-12-18-11-16(22-12)14-10-13-6-4-5-7-15(13)19-17(14)21-9-8-20(2)3;3-1(4)2(5)6/h4-7,10-11H,8-9H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyPAZVVEHXDKGENX-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.48
Rot. Bonds5

About N,N-dimethyl-2-[3-(2-methyl-1,3-thiazol-5-yl)quinolin-2-yl]sulfanylethanamine;oxalic acid

N,N-dimethyl-2-[3-(2-methyl-1,3-thiazol-5-yl)quinolin-2-yl]sulfanylethanamine;oxalic acid (PubChem CID 14001293) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is N,N-dimethyl-2-[3-(2-methyl-1,3-thiazol-5-yl)quinolin-2-yl]sulfanylethanamine;oxalic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-[3-(2-methyl-1,3-thiazol-5-yl)quinolin-2-yl]sulfanylethanamine;oxalic acid
PubChem CID14001293
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC NameN,N-dimethyl-2-[3-(2-methyl-1,3-thiazol-5-yl)quinolin-2-yl]sulfanylethanamine;oxalic acid
SMILESCc1ncc(-c2cc3ccccc3nc2SCCN(C)C)s1.O=C(O)C(=O)O
InChIInChI=1S/C17H19N3S2.C2H2O4/c1-12-18-11-16(22-12)14-10-13-6-4-5-7-15(13)19-17(14)21-9-8-20(2)3;3-1(4)2(5)6/h4-7,10-11H,8-9H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyPAZVVEHXDKGENX-UHFFFAOYSA-N
XLogP3.48
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[3-(2-methyl-1,3-thiazol-5-yl)quinolin-2-yl]sulfanylethanamine;oxalic acid?
The IUPAC name of N,N-dimethyl-2-[3-(2-methyl-1,3-thiazol-5-yl)quinolin-2-yl]sulfanylethanamine;oxalic acid (CID 14001293) is N,N-dimethyl-2-[3-(2-methyl-1,3-thiazol-5-yl)quinolin-2-yl]sulfanylethanamine;oxalic acid.
What is the SMILES notation for N,N-dimethyl-2-[3-(2-methyl-1,3-thiazol-5-yl)quinolin-2-yl]sulfanylethanamine;oxalic acid?
The canonical SMILES for N,N-dimethyl-2-[3-(2-methyl-1,3-thiazol-5-yl)quinolin-2-yl]sulfanylethanamine;oxalic acid is Cc1ncc(-c2cc3ccccc3nc2SCCN(C)C)s1.O=C(O)C(=O)O.
What is the InChIKey of N,N-dimethyl-2-[3-(2-methyl-1,3-thiazol-5-yl)quinolin-2-yl]sulfanylethanamine;oxalic acid?
The InChIKey is PAZVVEHXDKGENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S2.C2H2O4/c1-12-18-11-16(22-12)14-10-13-6-4-5-7-15(13)19-17(14)21-9-8-20(2)3;3-1(4)2(5)6/h4-7,10-11H,8-9H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of N,N-dimethyl-2-[3-(2-methyl-1,3-thiazol-5-yl)quinolin-2-yl]sulfanylethanamine;oxalic acid?
N,N-dimethyl-2-[3-(2-methyl-1,3-thiazol-5-yl)quinolin-2-yl]sulfanylethanamine;oxalic acid has a molecular weight of 419.53 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[3-(2-methyl-1,3-thiazol-5-yl)quinolin-2-yl]sulfanylethanamine;oxalic acid is sourced from PubChem (CID 14001293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).