methyl 1-[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C14H23IN4O2S — CID 111513457

IUPACmethyl 1-[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCc1ncc(C)s1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C14H22N4O2S.HI/c1-10-8-16-12(21-10)9-17-14(15-2)18-6-4-11(5-7-18)13(19)20-3;/h8,11H,4-7,9H2,1-3H3,(H,15,17);1H
InChIKeyOHOYAPODOFVZIY-UHFFFAOYSA-N
MW438.34 g/mol
LogP2.03
Rot. Bonds3

About methyl 1-[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111513457) has the molecular formula C14H23IN4O2S and a molecular weight of 438.34 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111513457
Molecular FormulaC14H23IN4O2S
Molecular Weight438.34 g/mol
Exact Mass438.06
IUPAC Namemethyl 1-[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCc1ncc(C)s1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C14H22N4O2S.HI/c1-10-8-16-12(21-10)9-17-14(15-2)18-6-4-11(5-7-18)13(19)20-3;/h8,11H,4-7,9H2,1-3H3,(H,15,17);1H
InChIKeyOHOYAPODOFVZIY-UHFFFAOYSA-N
XLogP2.03
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
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

4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide
CID 111520823
methyl 1-[N-[(6-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252237
N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111514832
methyl 1-[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252683
N'-methyl-4-(2-methylpropyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111516142
methyl 1-[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252059
methyl 1-[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255122
methyl 1-[N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252162
methyl 1-[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111253439
methyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111977375
methyl 1-[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253577
methyl 1-[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255138

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111513457) is methyl 1-[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is C/N=C(\NCc1ncc(C)s1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is OHOYAPODOFVZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S.HI/c1-10-8-16-12(21-10)9-17-14(15-2)18-6-4-11(5-7-18)13(19)20-3;/h8,11H,4-7,9H2,1-3H3,(H,15,17);1H.
What are the key properties of methyl 1-[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 438.34 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111513457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).