2-[3-[[[N'-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide

C17H23N5O2S — CID 111987653

IUPAC2-[3-[[[N'-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESC/N=C(\NCCc1ncc(C)s1)NCc1cccc(OCC(N)=O)c1
InChIInChI=1S/C17H23N5O2S/c1-12-9-21-16(25-12)6-7-20-17(19-2)22-10-13-4-3-5-14(8-13)24-11-15(18)23/h3-5,8-9H,6-7,10-11H2,1-2H3,(H2,18,23)(H2,19,20,22)
InChIKeyFYPRBQCCAGPVBA-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.22
Rot. Bonds8

About 2-[3-[[[N'-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide

2-[3-[[[N'-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide (PubChem CID 111987653) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[3-[[[N'-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[[[N'-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
PubChem CID111987653
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name2-[3-[[[N'-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESC/N=C(\NCCc1ncc(C)s1)NCc1cccc(OCC(N)=O)c1
InChIInChI=1S/C17H23N5O2S/c1-12-9-21-16(25-12)6-7-20-17(19-2)22-10-13-4-3-5-14(8-13)24-11-15(18)23/h3-5,8-9H,6-7,10-11H2,1-2H3,(H2,18,23)(H2,19,20,22)
InChIKeyFYPRBQCCAGPVBA-UHFFFAOYSA-N
XLogP1.22
TPSA101.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.22
H-Bond Donors ≤ 53
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

1-[(3-chlorophenyl)methyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111792978
2-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111764291
2-[3-[[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111762603
2-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide
CID 111761407
2-[3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111763596
2-[3-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111985247
2-[3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111766319
2-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111760760
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111524897
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine
CID 111531851
2-[3-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111999124
2-[3-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111999293

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N'-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[[[N'-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide (CID 111987653) is 2-[3-[[[N'-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[[[N'-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[[[N'-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide is C/N=C(\NCCc1ncc(C)s1)NCc1cccc(OCC(N)=O)c1.
What is the InChIKey of 2-[3-[[[N'-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
The InChIKey is FYPRBQCCAGPVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-12-9-21-16(25-12)6-7-20-17(19-2)22-10-13-4-3-5-14(8-13)24-11-15(18)23/h3-5,8-9H,6-7,10-11H2,1-2H3,(H2,18,23)(H2,19,20,22).
What are the key properties of 2-[3-[[[N'-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
2-[3-[[[N'-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide has a molecular weight of 361.47 g/mol, XLogP of 1.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N'-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 111987653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).