2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine

C19H31N7S — CID 119159867

IUPAC2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine
SMILESC/N=C(\NCc1nc(C(C)C)c(C)s1)NC1CCCN(c2cnn(C)c2)C1
InChIInChI=1S/C19H31N7S/c1-13(2)18-14(3)27-17(24-18)10-21-19(20-4)23-15-7-6-8-26(11-15)16-9-22-25(5)12-16/h9,12-13,15H,6-8,10-11H2,1-5H3,(H2,20,21,23)
InChIKeyKOPACSCHBZUHQI-UHFFFAOYSA-N
MW389.57 g/mol
LogP2.64
Rot. Bonds5

About 2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine

2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine (PubChem CID 119159867) has the molecular formula C19H31N7S and a molecular weight of 389.57 g/mol. Its IUPAC name is 2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine
PubChem CID119159867
Molecular FormulaC19H31N7S
Molecular Weight389.57 g/mol
Exact Mass389.24
IUPAC Name2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine
SMILESC/N=C(\NCc1nc(C(C)C)c(C)s1)NC1CCCN(c2cnn(C)c2)C1
InChIInChI=1S/C19H31N7S/c1-13(2)18-14(3)27-17(24-18)10-21-19(20-4)23-15-7-6-8-26(11-15)16-9-22-25(5)12-16/h9,12-13,15H,6-8,10-11H2,1-5H3,(H2,20,21,23)
InChIKeyKOPACSCHBZUHQI-UHFFFAOYSA-N
XLogP2.64
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-methyl-1-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide
CID 119155256
2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 119159726
2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)guanidine
CID 119159782
2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)guanidine;hydroiodide
CID 119159781
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine
CID 111995821
1-cyclobutyl-2-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide
CID 119154152
1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea
CID 95967438
1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea
CID 100900899
1-(2-benzylcyclopropyl)-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide
CID 119162401
2-methyl-1-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109395482
N'-methyl-N-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide
CID 119129397
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine
CID 111995439

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine?
The IUPAC name of 2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine (CID 119159867) is 2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine.
What is the SMILES notation for 2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine?
The canonical SMILES for 2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine is C/N=C(\NCc1nc(C(C)C)c(C)s1)NC1CCCN(c2cnn(C)c2)C1.
What is the InChIKey of 2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine?
The InChIKey is KOPACSCHBZUHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7S/c1-13(2)18-14(3)27-17(24-18)10-21-19(20-4)23-15-7-6-8-26(11-15)16-9-22-25(5)12-16/h9,12-13,15H,6-8,10-11H2,1-5H3,(H2,20,21,23).
What are the key properties of 2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine?
2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine has a molecular weight of 389.57 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine is sourced from PubChem (CID 119159867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).