methyl 1-[N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

C17H28N4O2S — CID 111252491

IUPACmethyl 1-[N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCc1csc(C(C)(C)C)n1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C17H28N4O2S/c1-17(2,3)15-20-13(11-24-15)10-19-16(18-4)21-8-6-12(7-9-21)14(22)23-5/h11-12H,6-10H2,1-5H3,(H,18,19)
InChIKeyBXHOVQKMOLWGFW-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.40
Rot. Bonds3

About methyl 1-[N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

methyl 1-[N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111252491) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is methyl 1-[N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111252491
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC Namemethyl 1-[N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCc1csc(C(C)(C)C)n1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C17H28N4O2S/c1-17(2,3)15-20-13(11-24-15)10-19-16(18-4)21-8-6-12(7-9-21)14(22)23-5/h11-12H,6-10H2,1-5H3,(H,18,19)
InChIKeyBXHOVQKMOLWGFW-UHFFFAOYSA-N
XLogP2.40
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.40
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'}

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Related Compounds

methyl 1-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254173
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443636
methyl 1-[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111253439
methyl 1-[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253577
methyl (2R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-2-carboxylate
CID 79833729
methyl 1-[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111513457
[(3R,4R)-4-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-3-ethylpiperidin-1-yl]-cyclopropylmethanone
CID 97027015
methyl 1-[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252059
methyl 1-[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252683
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219451
methyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111977375
3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-cyclopropyl-1-(2-hydroxyethyl)urea
CID 110922256

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (CID 111252491) is methyl 1-[N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is C/N=C(\NCc1csc(C(C)(C)C)n1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is BXHOVQKMOLWGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-17(2,3)15-20-13(11-24-15)10-19-16(18-4)21-8-6-12(7-9-21)14(22)23-5/h11-12H,6-10H2,1-5H3,(H,18,19).
What are the key properties of methyl 1-[N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 352.50 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111252491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).