N-methyl-3-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]benzamide

C22H27N5OS2 — CID 111633859

IUPACN-methyl-3-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCc1cccc(C(=O)NC)c1)NCCc1ccc(-c2csc(C)n2)s1
InChIInChI=1S/C22H27N5OS2/c1-15-27-19(14-29-15)20-8-7-18(30-20)10-12-26-22(24-3)25-11-9-16-5-4-6-17(13-16)21(28)23-2/h4-8,13-14H,9-12H2,1-3H3,(H,23,28)(H2,24,25,26)
InChIKeyWJFZLYPZXRBFPT-UHFFFAOYSA-N
MW441.63 g/mol
LogP3.49
Rot. Bonds8

About N-methyl-3-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]benzamide

N-methyl-3-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111633859) has the molecular formula C22H27N5OS2 and a molecular weight of 441.63 g/mol. Its IUPAC name is N-methyl-3-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111633859
Molecular FormulaC22H27N5OS2
Molecular Weight441.63 g/mol
Exact Mass441.17
IUPAC NameN-methyl-3-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCc1cccc(C(=O)NC)c1)NCCc1ccc(-c2csc(C)n2)s1
InChIInChI=1S/C22H27N5OS2/c1-15-27-19(14-29-15)20-8-7-18(30-20)10-12-26-22(24-3)25-11-9-16-5-4-6-17(13-16)21(28)23-2/h4-8,13-14H,9-12H2,1-3H3,(H,23,28)(H2,24,25,26)
InChIKeyWJFZLYPZXRBFPT-UHFFFAOYSA-N
XLogP3.49
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.63
LogP ≤ 53.49
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

3-[2-[[N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633896
tert-butyl N-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883812
1-tert-butyl-2-methyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine
CID 110966972
N-methyl-3-[2-[[N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111632690
N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 111633886
3,5-dimethyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]benzamide
CID 27294304
N-methyl-3-[2-[[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]benzamide
CID 111633233
3-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632697
N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631991
3,4-difluoro-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]benzamide
CID 33212111
3-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632696
N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-1-ylethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111634598

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of N-methyl-3-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]benzamide (CID 111633859) is N-methyl-3-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N-methyl-3-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N-methyl-3-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]benzamide is C/N=C(/NCCc1cccc(C(=O)NC)c1)NCCc1ccc(-c2csc(C)n2)s1.
What is the InChIKey of N-methyl-3-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is WJFZLYPZXRBFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS2/c1-15-27-19(14-29-15)20-8-7-18(30-20)10-12-26-22(24-3)25-11-9-16-5-4-6-17(13-16)21(28)23-2/h4-8,13-14H,9-12H2,1-3H3,(H,23,28)(H2,24,25,26).
What are the key properties of N-methyl-3-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]benzamide?
N-methyl-3-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 441.63 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111633859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).