[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-[6-(methylamino)-3-pyridinyl]methanesulfinate

C18H17FN5O3S2- — CID 91410042

IUPAC[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-[6-(methylamino)-3-pyridinyl]methanesulfinate
SMILESCNc1ccc(C(c2csc(NC(=O)NCc3cccc(F)c3)n2)S(=O)[O-])cn1
InChIInChI=1S/C18H18FN5O3S2/c1-20-15-6-5-12(9-21-15)16(29(26)27)14-10-28-18(23-14)24-17(25)22-8-11-3-2-4-13(19)7-11/h2-7,9-10,16H,8H2,1H3,(H,20,21)(H,26,27)(H2,22,23,24,25)/p-1
InChIKeyUOEBGQLXPZVHTN-UHFFFAOYSA-M
MW434.50 g/mol
LogP3.01
Rot. Bonds7

About [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-[6-(methylamino)-3-pyridinyl]methanesulfinate

[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-[6-(methylamino)-3-pyridinyl]methanesulfinate (PubChem CID 91410042) has the molecular formula C18H17FN5O3S2- and a molecular weight of 434.50 g/mol. Its IUPAC name is [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-[6-(methylamino)-3-pyridinyl]methanesulfinate.

Molecular Properties

Compound Name[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-[6-(methylamino)-3-pyridinyl]methanesulfinate
PubChem CID91410042
Molecular FormulaC18H17FN5O3S2-
Molecular Weight434.50 g/mol
Exact Mass434.08
IUPAC Name[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-[6-(methylamino)-3-pyridinyl]methanesulfinate
SMILESCNc1ccc(C(c2csc(NC(=O)NCc3cccc(F)c3)n2)S(=O)[O-])cn1
InChIInChI=1S/C18H18FN5O3S2/c1-20-15-6-5-12(9-21-15)16(29(26)27)14-10-28-18(23-14)24-17(25)22-8-11-3-2-4-13(19)7-11/h2-7,9-10,16H,8H2,1H3,(H,20,21)(H,26,27)(H2,22,23,24,25)/p-1
InChIKeyUOEBGQLXPZVHTN-UHFFFAOYSA-M
XLogP3.01
TPSA119.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Stf-62247
CID 704473
(4-Phenyl-thiazol-2-yl)-pyridin-2-yl-amine
CID 750531
Acetamide, N-[4-[2-(2-pyridinylamino)-4-thiazolyl]phenyl]-
CID 973066
4-(4-Pyridin-3-yl-thiazol-2-ylamino)-benzenesulfonamide
CID 3120504
N-(2-ethylphenyl)-4-(pyridin-3-yl)-1,3-thiazol-2-amine
CID 746667
7-Fluoro-3-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroquinazolin-2-one
CID 9996476
6-Fluoro-3-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroquinazolin-2-one
CID 10359005
5-Fluoro-3-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroquinazolin-2-one
CID 10381720
3-[4-(Pyridin-4-yl)-1,3-thiazol-2-yl]-1,2,3,4-tetrahydroquinazolin-2-one
CID 10403012
3-[4-(Pyridin-3-yl)-1,3-thiazol-2-yl]-1,2,3,4-tetrahydroquinazolin-2-one
CID 10425386
3-[2-(2-Ethylpyridin-4-yl)-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroquinazolin-2-one
CID 21928512
N-(4-Fluorophenyl)-4-(4-pyridinyl)-1,3-thiazol-2-amine
CID 667583

Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-[6-(methylamino)-3-pyridinyl]methanesulfinate?
The IUPAC name of [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-[6-(methylamino)-3-pyridinyl]methanesulfinate (CID 91410042) is [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-[6-(methylamino)-3-pyridinyl]methanesulfinate.
What is the SMILES notation for [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-[6-(methylamino)-3-pyridinyl]methanesulfinate?
The canonical SMILES for [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-[6-(methylamino)-3-pyridinyl]methanesulfinate is CNc1ccc(C(c2csc(NC(=O)NCc3cccc(F)c3)n2)S(=O)[O-])cn1.
What is the InChIKey of [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-[6-(methylamino)-3-pyridinyl]methanesulfinate?
The InChIKey is UOEBGQLXPZVHTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18FN5O3S2/c1-20-15-6-5-12(9-21-15)16(29(26)27)14-10-28-18(23-14)24-17(25)22-8-11-3-2-4-13(19)7-11/h2-7,9-10,16H,8H2,1H3,(H,20,21)(H,26,27)(H2,22,23,24,25)/p-1.
What are the key properties of [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-[6-(methylamino)-3-pyridinyl]methanesulfinate?
[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-[6-(methylamino)-3-pyridinyl]methanesulfinate has a molecular weight of 434.50 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-[6-(methylamino)-3-pyridinyl]methanesulfinate is sourced from PubChem (CID 91410042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).