2-N-[[4-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine

C17H22FN5S — CID 168626264

IUPAC2-N-[[4-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCC1CCN(Cc2cc(F)ccc2C=NNc2nc(N)cs2)CC1
InChIInChI=1S/C17H22FN5S/c1-12-4-6-23(7-5-12)10-14-8-15(18)3-2-13(14)9-20-22-17-21-16(19)11-24-17/h2-3,8-9,11-12H,4-7,10,19H2,1H3,(H,21,22)
InChIKeyUZDPPHKKHKNGSK-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.54
Rot. Bonds5

About 2-N-[[4-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine

2-N-[[4-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168626264) has the molecular formula C17H22FN5S and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-N-[[4-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[[4-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168626264
Molecular FormulaC17H22FN5S
Molecular Weight347.46 g/mol
Exact Mass347.16
IUPAC Name2-N-[[4-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCC1CCN(Cc2cc(F)ccc2C=NNc2nc(N)cs2)CC1
InChIInChI=1S/C17H22FN5S/c1-12-4-6-23(7-5-12)10-14-8-15(18)3-2-13(14)9-20-22-17-21-16(19)11-24-17/h2-3,8-9,11-12H,4-7,10,19H2,1H3,(H,21,22)
InChIKeyUZDPPHKKHKNGSK-UHFFFAOYSA-N
XLogP3.54
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626232
2-N-[[2-(piperidin-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625974
ethyl 2-[2-[2-[[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623304
N-[[2-(cyclohexylmethoxymethyl)-4-fluorophenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617536
2-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626098
2-N-[(1-fluoronaphthalen-2-yl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628178
2-N-[(2,4-difluoro-6-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627415
2-N-[(4-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627121
2-N-[[2-(4-fluorophenoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626295
N-[[2-(cyclohexylmethoxymethyl)-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576941
2-N-[[3-(morpholin-4-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625935
2-N-[[4-[(2,4-difluorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626092

Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[[4-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (CID 168626264) is 2-N-[[4-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[[4-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[[4-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is CC1CCN(Cc2cc(F)ccc2C=NNc2nc(N)cs2)CC1.
What is the InChIKey of 2-N-[[4-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is UZDPPHKKHKNGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5S/c1-12-4-6-23(7-5-12)10-14-8-15(18)3-2-13(14)9-20-22-17-21-16(19)11-24-17/h2-3,8-9,11-12H,4-7,10,19H2,1H3,(H,21,22).
What are the key properties of 2-N-[[4-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[[4-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 347.46 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168626264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).