2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide

C20H31IN6S — CID 119159726

IUPAC2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C(C)C)c(C)s1)NC1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C20H30N6S.HI/c1-14(2)19-15(3)27-18(25-19)13-23-20(21-4)24-16-8-11-26(12-9-16)17-7-5-6-10-22-17;/h5-7,10,14,16H,8-9,11-13H2,1-4H3,(H2,21,23,24);1H
InChIKeyJQJLBWQQENVOES-UHFFFAOYSA-N
MW514.48 g/mol
LogP3.92
Rot. Bonds5

About 2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide

2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 119159726) has the molecular formula C20H31IN6S and a molecular weight of 514.48 g/mol. Its IUPAC name is 2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID119159726
Molecular FormulaC20H31IN6S
Molecular Weight514.48 g/mol
Exact Mass514.14
IUPAC Name2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C(C)C)c(C)s1)NC1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C20H30N6S.HI/c1-14(2)19-15(3)27-18(25-19)13-23-20(21-4)24-16-8-11-26(12-9-16)17-7-5-6-10-22-17;/h5-7,10,14,16H,8-9,11-13H2,1-4H3,(H2,21,23,24);1H
InChIKeyJQJLBWQQENVOES-UHFFFAOYSA-N
XLogP3.92
TPSA65.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(naphthalen-1-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111978085
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111992168
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
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
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-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine
CID 111992787
2-[3-[[[N'-methyl-N-(1-pyridin-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111992788
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 109388639
1-cyclopentyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide
CID 110990770
1-cyclobutyl-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 119140089
2-methyl-1-(4-methylcyclohexyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide
CID 111256682
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine
CID 111996137

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-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 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) is 2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide is C/N=C(\NCc1nc(C(C)C)c(C)s1)NC1CCN(c2ccccn2)CC1.I.
What is the InChIKey of 2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is JQJLBWQQENVOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6S.HI/c1-14(2)19-15(3)27-18(25-19)13-23-20(21-4)24-16-8-11-26(12-9-16)17-7-5-6-10-22-17;/h5-7,10,14,16H,8-9,11-13H2,1-4H3,(H2,21,23,24);1H.
What are the key properties of 2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide?
2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 514.48 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 119159726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).