tert-butyl N-[1-[N'-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate

C16H27N5O2S — CID 111729911

IUPACtert-butyl N-[1-[N'-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(\NCc1cnc(C)s1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27N5O2S/c1-11-18-8-13(24-11)9-19-14(17-5)21-7-6-12(10-21)20-15(22)23-16(2,3)4/h8,12H,6-7,9-10H2,1-5H3,(H,17,19)(H,20,22)
InChIKeyYBZMGHQYCGYIIW-UHFFFAOYSA-N
MW353.49 g/mol
LogP2.13
Rot. Bonds3

About tert-butyl N-[1-[N'-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[N'-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111729911) has the molecular formula C16H27N5O2S and a molecular weight of 353.49 g/mol. Its IUPAC name is tert-butyl N-[1-[N'-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N'-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111729911
Molecular FormulaC16H27N5O2S
Molecular Weight353.49 g/mol
Exact Mass353.19
IUPAC Nametert-butyl N-[1-[N'-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(\NCc1cnc(C)s1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27N5O2S/c1-11-18-8-13(24-11)9-19-14(17-5)21-7-6-12(10-21)20-15(22)23-16(2,3)4/h8,12H,6-7,9-10H2,1-5H3,(H,17,19)(H,20,22)
InChIKeyYBZMGHQYCGYIIW-UHFFFAOYSA-N
XLogP2.13
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.13
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'}

Analyze tert-butyl N-[1-[N'-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[N'-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730054
tert-butyl N-[1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111978224
tert-butyl N-[1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate
CID 111730097
tert-butyl N-[1-[N'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730593
tert-butyl N-[1-[N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729316
tert-butyl N-[1-[N-(2-anilino-2-oxoethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730063
tert-butyl N-[1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111728943
tert-butyl N-[1-[N'-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730602
tert-butyl N-[1-[N-(2-ethylsulfonylethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730849
tert-butyl N-[1-[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729214
tert-butyl N-[1-(N'-methyl-N-prop-2-enylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729098
tert-butyl N-[1-[N'-methyl-N-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729803

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N'-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N'-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111729911) is tert-butyl N-[1-[N'-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N'-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N'-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is C/N=C(\NCc1cnc(C)s1)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N'-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is YBZMGHQYCGYIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2S/c1-11-18-8-13(24-11)9-19-14(17-5)21-7-6-12(10-21)20-15(22)23-16(2,3)4/h8,12H,6-7,9-10H2,1-5H3,(H,17,19)(H,20,22).
What are the key properties of tert-butyl N-[1-[N'-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N'-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 353.49 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N'-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111729911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).