(Z)-[amino-[2-fluoro-6-[(3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-(2-methylpropyl)phenyl]methylidene]-hydrazinylazanium

C22H35FN7S+ — CID 167443677

IUPAC(Z)-[amino-[2-fluoro-6-[(3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-(2-methylpropyl)phenyl]methylidene]-hydrazinylazanium
SMILESCc1cnc(C(C)N2CCN(c3cc(CC(C)C)cc(F)c3/C(N)=[NH+]/NN)C[C@@H]2C)s1
InChIInChI=1S/C22H34FN7S/c1-13(2)8-17-9-18(23)20(21(24)27-28-25)19(10-17)29-6-7-30(14(3)12-29)16(5)22-26-11-15(4)31-22/h9-11,13-14,16,28H,6-8,12,25H2,1-5H3,(H2,24,27)/p+1/t14-,16?/m0/s1
InChIKeyYLPOJSMCRPBTEZ-LBAUFKAWSA-O
MW448.64 g/mol
LogP1.23
Rot. Bonds7

About (Z)-[amino-[2-fluoro-6-[(3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-(2-methylpropyl)phenyl]methylidene]-hydrazinylazanium

(Z)-[amino-[2-fluoro-6-[(3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-(2-methylpropyl)phenyl]methylidene]-hydrazinylazanium (PubChem CID 167443677) has the molecular formula C22H35FN7S+ and a molecular weight of 448.64 g/mol. Its IUPAC name is (Z)-[amino-[2-fluoro-6-[(3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-(2-methylpropyl)phenyl]methylidene]-hydrazinylazanium.

Molecular Properties

Compound Name(Z)-[amino-[2-fluoro-6-[(3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-(2-methylpropyl)phenyl]methylidene]-hydrazinylazanium
PubChem CID167443677
Molecular FormulaC22H35FN7S+
Molecular Weight448.64 g/mol
Exact Mass448.27
IUPAC Name(Z)-[amino-[2-fluoro-6-[(3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-(2-methylpropyl)phenyl]methylidene]-hydrazinylazanium
SMILESCc1cnc(C(C)N2CCN(c3cc(CC(C)C)cc(F)c3/C(N)=[NH+]/NN)C[C@@H]2C)s1
InChIInChI=1S/C22H34FN7S/c1-13(2)8-17-9-18(23)20(21(24)27-28-25)19(10-17)29-6-7-30(14(3)12-29)16(5)22-26-11-15(4)31-22/h9-11,13-14,16,28H,6-8,12,25H2,1-5H3,(H2,24,27)/p+1/t14-,16?/m0/s1
InChIKeyYLPOJSMCRPBTEZ-LBAUFKAWSA-O
XLogP1.23
TPSA97.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.64
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-[amino-[2-fluoro-6-[(3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-(2-methylpropyl)phenyl]methylidene]-hydrazinylazanium?
The IUPAC name of (Z)-[amino-[2-fluoro-6-[(3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-(2-methylpropyl)phenyl]methylidene]-hydrazinylazanium (CID 167443677) is (Z)-[amino-[2-fluoro-6-[(3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-(2-methylpropyl)phenyl]methylidene]-hydrazinylazanium.
What is the SMILES notation for (Z)-[amino-[2-fluoro-6-[(3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-(2-methylpropyl)phenyl]methylidene]-hydrazinylazanium?
The canonical SMILES for (Z)-[amino-[2-fluoro-6-[(3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-(2-methylpropyl)phenyl]methylidene]-hydrazinylazanium is Cc1cnc(C(C)N2CCN(c3cc(CC(C)C)cc(F)c3/C(N)=[NH+]/NN)C[C@@H]2C)s1.
What is the InChIKey of (Z)-[amino-[2-fluoro-6-[(3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-(2-methylpropyl)phenyl]methylidene]-hydrazinylazanium?
The InChIKey is YLPOJSMCRPBTEZ-LBAUFKAWSA-O. The full InChI is InChI=1S/C22H34FN7S/c1-13(2)8-17-9-18(23)20(21(24)27-28-25)19(10-17)29-6-7-30(14(3)12-29)16(5)22-26-11-15(4)31-22/h9-11,13-14,16,28H,6-8,12,25H2,1-5H3,(H2,24,27)/p+1/t14-,16?/m0/s1.
What are the key properties of (Z)-[amino-[2-fluoro-6-[(3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-(2-methylpropyl)phenyl]methylidene]-hydrazinylazanium?
(Z)-[amino-[2-fluoro-6-[(3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-(2-methylpropyl)phenyl]methylidene]-hydrazinylazanium has a molecular weight of 448.64 g/mol, XLogP of 1.23, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[amino-[2-fluoro-6-[(3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-(2-methylpropyl)phenyl]methylidene]-hydrazinylazanium is sourced from PubChem (CID 167443677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).