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

C17H23N5S — CID 168626232

IUPAC2-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCC1CCCN(Cc2ccccc2C=NNc2nc(N)cs2)C1
InChIInChI=1S/C17H23N5S/c1-13-5-4-8-22(10-13)11-15-7-3-2-6-14(15)9-19-21-17-20-16(18)12-23-17/h2-3,6-7,9,12-13H,4-5,8,10-11,18H2,1H3,(H,20,21)
InChIKeyQRKNOWHZYDUHLE-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.40
Rot. Bonds5

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

2-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168626232) has the molecular formula C17H23N5S and a molecular weight of 329.47 g/mol. Its IUPAC name is 2-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168626232
Molecular FormulaC17H23N5S
Molecular Weight329.47 g/mol
Exact Mass329.17
IUPAC Name2-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCC1CCCN(Cc2ccccc2C=NNc2nc(N)cs2)C1
InChIInChI=1S/C17H23N5S/c1-13-5-4-8-22(10-13)11-15-7-3-2-6-14(15)9-19-21-17-20-16(18)12-23-17/h2-3,6-7,9,12-13H,4-5,8,10-11,18H2,1H3,(H,20,21)
InChIKeyQRKNOWHZYDUHLE-UHFFFAOYSA-N
XLogP3.40
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.40
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-[[4-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626264
ethyl 2-[2-[2-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623033
(3R)-1-[(2-chlorophenyl)methyl]-3-methylpiperidine
CID 42550070
2-N-[[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626637
2-N-[[2-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626186
2-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-1-piperidin-1-ylethanone
CID 168627059
2-N-[(5-fluoronaphthalen-1-yl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628122
N-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]methanesulfonamide
CID 168627401
1-[2-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]ethyl]pyrrolidin-2-one
CID 168627759
2-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626098
1-[(2-bromophenyl)methyl]-3-methylpiperidine
CID 60644748
3-[(3-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide
CID 62893261

Frequently Asked Questions

What is the IUPAC name of 2-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (CID 168626232) is 2-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is CC1CCCN(Cc2ccccc2C=NNc2nc(N)cs2)C1.
What is the InChIKey of 2-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is QRKNOWHZYDUHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5S/c1-13-5-4-8-22(10-13)11-15-7-3-2-6-14(15)9-19-21-17-20-16(18)12-23-17/h2-3,6-7,9,12-13H,4-5,8,10-11,18H2,1H3,(H,20,21).
What are the key properties of 2-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 329.47 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168626232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).