[(Z)-2-[2-[[(3R,4S)-3-fluoropiperidin-4-yl]-methylamino]-4-methyl-1,3-thiazol-5-yl]-1-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]ethenyl]-methylidyneazanium

C22H24FN6OS+ — CID 153383506

IUPAC[(Z)-2-[2-[[(3R,4S)-3-fluoropiperidin-4-yl]-methylamino]-4-methyl-1,3-thiazol-5-yl]-1-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]ethenyl]-methylidyneazanium
SMILESC#[N+]/C(=C\c1sc(N(C)[C@H]2CCNC[C@H]2F)nc1C)c1ccc(-c2cn[nH]c2)cc1O
InChIInChI=1S/C22H23FN6OS/c1-13-21(31-22(28-13)29(3)19-6-7-25-12-17(19)23)9-18(24-2)16-5-4-14(8-20(16)30)15-10-26-27-11-15/h2,4-5,8-11,17,19,25H,6-7,12H2,1,3H3,(H-,26,27,30)/p+1/b18-9-/t17-,19+/m1/s1
InChIKeyNMQKIRCAPGETAM-DNPDPIMISA-O
MW439.54 g/mol
LogP4.14
Rot. Bonds5

About [(Z)-2-[2-[[(3R,4S)-3-fluoropiperidin-4-yl]-methylamino]-4-methyl-1,3-thiazol-5-yl]-1-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]ethenyl]-methylidyneazanium

[(Z)-2-[2-[[(3R,4S)-3-fluoropiperidin-4-yl]-methylamino]-4-methyl-1,3-thiazol-5-yl]-1-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]ethenyl]-methylidyneazanium (PubChem CID 153383506) has the molecular formula C22H24FN6OS+ and a molecular weight of 439.54 g/mol. Its IUPAC name is [(Z)-2-[2-[[(3R,4S)-3-fluoropiperidin-4-yl]-methylamino]-4-methyl-1,3-thiazol-5-yl]-1-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]ethenyl]-methylidyneazanium.

Molecular Properties

Compound Name[(Z)-2-[2-[[(3R,4S)-3-fluoropiperidin-4-yl]-methylamino]-4-methyl-1,3-thiazol-5-yl]-1-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]ethenyl]-methylidyneazanium
PubChem CID153383506
Molecular FormulaC22H24FN6OS+
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name[(Z)-2-[2-[[(3R,4S)-3-fluoropiperidin-4-yl]-methylamino]-4-methyl-1,3-thiazol-5-yl]-1-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]ethenyl]-methylidyneazanium
SMILESC#[N+]/C(=C\c1sc(N(C)[C@H]2CCNC[C@H]2F)nc1C)c1ccc(-c2cn[nH]c2)cc1O
InChIInChI=1S/C22H23FN6OS/c1-13-21(31-22(28-13)29(3)19-6-7-25-12-17(19)23)9-18(24-2)16-5-4-14(8-20(16)30)15-10-26-27-11-15/h2,4-5,8-11,17,19,25H,6-7,12H2,1,3H3,(H-,26,27,30)/p+1/b18-9-/t17-,19+/m1/s1
InChIKeyNMQKIRCAPGETAM-DNPDPIMISA-O
XLogP4.14
TPSA81.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(Z)-2-[2-[[(3R,4S)-3-fluoropiperidin-4-yl]-methylamino]-4-methyl-1,3-thiazol-5-yl]-1-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]ethenyl]-methylidyneazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[2-[[(3R,4S)-3-fluoropiperidin-4-yl]-methylamino]-4-methyl-1,3-thiazol-5-yl]-1-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]ethenyl]-methylidyneazanium?
The IUPAC name of [(Z)-2-[2-[[(3R,4S)-3-fluoropiperidin-4-yl]-methylamino]-4-methyl-1,3-thiazol-5-yl]-1-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]ethenyl]-methylidyneazanium (CID 153383506) is [(Z)-2-[2-[[(3R,4S)-3-fluoropiperidin-4-yl]-methylamino]-4-methyl-1,3-thiazol-5-yl]-1-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]ethenyl]-methylidyneazanium.
What is the SMILES notation for [(Z)-2-[2-[[(3R,4S)-3-fluoropiperidin-4-yl]-methylamino]-4-methyl-1,3-thiazol-5-yl]-1-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]ethenyl]-methylidyneazanium?
The canonical SMILES for [(Z)-2-[2-[[(3R,4S)-3-fluoropiperidin-4-yl]-methylamino]-4-methyl-1,3-thiazol-5-yl]-1-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]ethenyl]-methylidyneazanium is C#[N+]/C(=C\c1sc(N(C)[C@H]2CCNC[C@H]2F)nc1C)c1ccc(-c2cn[nH]c2)cc1O.
What is the InChIKey of [(Z)-2-[2-[[(3R,4S)-3-fluoropiperidin-4-yl]-methylamino]-4-methyl-1,3-thiazol-5-yl]-1-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]ethenyl]-methylidyneazanium?
The InChIKey is NMQKIRCAPGETAM-DNPDPIMISA-O. The full InChI is InChI=1S/C22H23FN6OS/c1-13-21(31-22(28-13)29(3)19-6-7-25-12-17(19)23)9-18(24-2)16-5-4-14(8-20(16)30)15-10-26-27-11-15/h2,4-5,8-11,17,19,25H,6-7,12H2,1,3H3,(H-,26,27,30)/p+1/b18-9-/t17-,19+/m1/s1.
What are the key properties of [(Z)-2-[2-[[(3R,4S)-3-fluoropiperidin-4-yl]-methylamino]-4-methyl-1,3-thiazol-5-yl]-1-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]ethenyl]-methylidyneazanium?
[(Z)-2-[2-[[(3R,4S)-3-fluoropiperidin-4-yl]-methylamino]-4-methyl-1,3-thiazol-5-yl]-1-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]ethenyl]-methylidyneazanium has a molecular weight of 439.54 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[2-[[(3R,4S)-3-fluoropiperidin-4-yl]-methylamino]-4-methyl-1,3-thiazol-5-yl]-1-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]ethenyl]-methylidyneazanium is sourced from PubChem (CID 153383506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).