2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine

C21H31N5S — CID 111808206

IUPAC2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine
SMILESCc1nc(CN2CCC(C/N=C(\N)Nc3cccc(C(C)C)c3)CC2)cs1
InChIInChI=1S/C21H31N5S/c1-15(2)18-5-4-6-19(11-18)25-21(22)23-12-17-7-9-26(10-8-17)13-20-14-27-16(3)24-20/h4-6,11,14-15,17H,7-10,12-13H2,1-3H3,(H3,22,23,25)
InChIKeyKKIGKAWKAMUTDJ-UHFFFAOYSA-N
MW385.58 g/mol
LogP4.21
Rot. Bonds6

About 2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine

2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine (PubChem CID 111808206) has the molecular formula C21H31N5S and a molecular weight of 385.58 g/mol. Its IUPAC name is 2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine.

Molecular Properties

Compound Name2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine
PubChem CID111808206
Molecular FormulaC21H31N5S
Molecular Weight385.58 g/mol
Exact Mass385.23
IUPAC Name2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine
SMILESCc1nc(CN2CCC(C/N=C(\N)Nc3cccc(C(C)C)c3)CC2)cs1
InChIInChI=1S/C21H31N5S/c1-15(2)18-5-4-6-19(11-18)25-21(22)23-12-17-7-9-26(10-8-17)13-20-14-27-16(3)24-20/h4-6,11,14-15,17H,7-10,12-13H2,1-3H3,(H3,22,23,25)
InChIKeyKKIGKAWKAMUTDJ-UHFFFAOYSA-N
XLogP4.21
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 111808194
1-(2,6-diethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111808189
2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111065554
2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111117688
2-[(1-methylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111065361
2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111808427
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 119147279
1-(3-propan-2-ylphenyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111086361
tert-butyl 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063031
2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine
CID 111859922
2-[2-(4-methylpiperidin-1-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111056700
2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111092718

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine?
The IUPAC name of 2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine (CID 111808206) is 2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine.
What is the SMILES notation for 2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine?
The canonical SMILES for 2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine is Cc1nc(CN2CCC(C/N=C(\N)Nc3cccc(C(C)C)c3)CC2)cs1.
What is the InChIKey of 2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine?
The InChIKey is KKIGKAWKAMUTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5S/c1-15(2)18-5-4-6-19(11-18)25-21(22)23-12-17-7-9-26(10-8-17)13-20-14-27-16(3)24-20/h4-6,11,14-15,17H,7-10,12-13H2,1-3H3,(H3,22,23,25).
What are the key properties of 2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine?
2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine has a molecular weight of 385.58 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine is sourced from PubChem (CID 111808206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).