2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine

C16H29N5S — CID 111518827

IUPAC2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESC/N=C(/NCCCN1CCC(C)CC1)NCc1ncc(C)s1
InChIInChI=1S/C16H29N5S/c1-13-5-9-21(10-6-13)8-4-7-18-16(17-3)20-12-15-19-11-14(2)22-15/h11,13H,4-10,12H2,1-3H3,(H2,17,18,20)
InChIKeyQPBHYSKGPIIRQC-UHFFFAOYSA-N
MW323.51 g/mol
LogP2.24
Rot. Bonds6

About 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine

2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111518827) has the molecular formula C16H29N5S and a molecular weight of 323.51 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID111518827
Molecular FormulaC16H29N5S
Molecular Weight323.51 g/mol
Exact Mass323.21
IUPAC Name2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESC/N=C(/NCCCN1CCC(C)CC1)NCc1ncc(C)s1
InChIInChI=1S/C16H29N5S/c1-13-5-9-21(10-6-13)8-4-7-18-16(17-3)20-12-15-19-11-14(2)22-15/h11,13H,4-10,12H2,1-3H3,(H2,17,18,20)
InChIKeyQPBHYSKGPIIRQC-UHFFFAOYSA-N
XLogP2.24
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.51
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111516051
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524954
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523238
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111523695
2-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523164
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524187
2-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522535
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111523837
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111388182
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111839623
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111786688
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387784

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111518827) is 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is C/N=C(/NCCCN1CCC(C)CC1)NCc1ncc(C)s1.
What is the InChIKey of 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is QPBHYSKGPIIRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5S/c1-13-5-9-21(10-6-13)8-4-7-18-16(17-3)20-12-15-19-11-14(2)22-15/h11,13H,4-10,12H2,1-3H3,(H2,17,18,20).
What are the key properties of 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 323.51 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111518827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).