1-[5-(3,4-dimethoxyphenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]-N-methylmethanamine;hydrochloride

C18H19ClFN3O4S2 — CID 68729037

IUPAC1-[5-(3,4-dimethoxyphenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]-N-methylmethanamine;hydrochloride
SMILESCNCc1nc(-c2cccnc2F)c(S(=O)(=O)c2ccc(OC)c(OC)c2)s1.Cl
InChIInChI=1S/C18H18FN3O4S2.ClH/c1-20-10-15-22-16(12-5-4-8-21-17(12)19)18(27-15)28(23,24)11-6-7-13(25-2)14(9-11)26-3;/h4-9,20H,10H2,1-3H3;1H
InChIKeyQKKXGIVOMKTMRA-UHFFFAOYSA-N
MW459.95 g/mol
LogP3.34
Rot. Bonds7

About 1-[5-(3,4-dimethoxyphenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]-N-methylmethanamine;hydrochloride

1-[5-(3,4-dimethoxyphenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]-N-methylmethanamine;hydrochloride (PubChem CID 68729037) has the molecular formula C18H19ClFN3O4S2 and a molecular weight of 459.95 g/mol. Its IUPAC name is 1-[5-(3,4-dimethoxyphenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[5-(3,4-dimethoxyphenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]-N-methylmethanamine;hydrochloride
PubChem CID68729037
Molecular FormulaC18H19ClFN3O4S2
Molecular Weight459.95 g/mol
Exact Mass459.05
IUPAC Name1-[5-(3,4-dimethoxyphenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]-N-methylmethanamine;hydrochloride
SMILESCNCc1nc(-c2cccnc2F)c(S(=O)(=O)c2ccc(OC)c(OC)c2)s1.Cl
InChIInChI=1S/C18H18FN3O4S2.ClH/c1-20-10-15-22-16(12-5-4-8-21-17(12)19)18(27-15)28(23,24)11-6-7-13(25-2)14(9-11)26-3;/h4-9,20H,10H2,1-3H3;1H
InChIKeyQKKXGIVOMKTMRA-UHFFFAOYSA-N
XLogP3.34
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.95
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[5-(3-fluorophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]ethylcarbamic acid
CID 68923313
1-[4-(2-fluorophenyl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]-N-methylmethanamine
CID 68924672
but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine
CID 68919622
1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride
CID 68748299
N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 91967076
3-(4-chlorophenyl)-2-(3-fluoro-4-methoxyphenyl)sulfonylthieno[2,3-b]pyridine
CID 24900078
2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]carbamic acid;1-[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]-N-methylmethanamine;dihydrochloride
CID 68730318
tert-butyl N-[[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate;1-[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride
CID 87552605
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 91967732
[5-(3-cyanophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl N-methylcarbamate
CID 140538105
[3-(3,4-dimethoxyphenyl)-2-pyridinyl]methanol
CID 54504327
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 39660538

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dimethoxyphenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[5-(3,4-dimethoxyphenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]-N-methylmethanamine;hydrochloride (CID 68729037) is 1-[5-(3,4-dimethoxyphenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[5-(3,4-dimethoxyphenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[5-(3,4-dimethoxyphenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]-N-methylmethanamine;hydrochloride is CNCc1nc(-c2cccnc2F)c(S(=O)(=O)c2ccc(OC)c(OC)c2)s1.Cl.
What is the InChIKey of 1-[5-(3,4-dimethoxyphenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is QKKXGIVOMKTMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4S2.ClH/c1-20-10-15-22-16(12-5-4-8-21-17(12)19)18(27-15)28(23,24)11-6-7-13(25-2)14(9-11)26-3;/h4-9,20H,10H2,1-3H3;1H.
What are the key properties of 1-[5-(3,4-dimethoxyphenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]-N-methylmethanamine;hydrochloride?
1-[5-(3,4-dimethoxyphenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 459.95 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-dimethoxyphenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 68729037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).