2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide

C18H25N5OS — CID 109422912

IUPAC2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide
SMILESCCc1cccc(NC(=O)CN/C(=N/C)N(C)Cc2csc(C)n2)c1
InChIInChI=1S/C18H25N5OS/c1-5-14-7-6-8-15(9-14)22-17(24)10-20-18(19-3)23(4)11-16-12-25-13(2)21-16/h6-9,12H,5,10-11H2,1-4H3,(H,19,20)(H,22,24)
InChIKeyPCJYYOLMFVKZPZ-UHFFFAOYSA-N
MW359.50 g/mol
LogP2.66
Rot. Bonds6

About 2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide

2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide (PubChem CID 109422912) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is 2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide
PubChem CID109422912
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Name2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide
SMILESCCc1cccc(NC(=O)CN/C(=N/C)N(C)Cc2csc(C)n2)c1
InChIInChI=1S/C18H25N5OS/c1-5-14-7-6-8-15(9-14)22-17(24)10-20-18(19-3)23(4)11-16-12-25-13(2)21-16/h6-9,12H,5,10-11H2,1-4H3,(H,19,20)(H,22,24)
InChIKeyPCJYYOLMFVKZPZ-UHFFFAOYSA-N
XLogP2.66
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 109422305
2-(dimethylamino)-N-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]acetamide
CID 109422956
N-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 109421543
2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]-N-(3-ethylphenyl)acetamide
CID 111159950
1,2-dimethyl-3-[(3-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424994
N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 109422918
1,2-dimethyl-3-[2-(3-methylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421506
3-[(3-bromophenyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420849
N-[3-[[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 109423669
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423416
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 109422308
3-[2-(3-ethoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420709

Frequently Asked Questions

What is the IUPAC name of 2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide?
The IUPAC name of 2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide (CID 109422912) is 2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide.
What is the SMILES notation for 2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide?
The canonical SMILES for 2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide is CCc1cccc(NC(=O)CN/C(=N/C)N(C)Cc2csc(C)n2)c1.
What is the InChIKey of 2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide?
The InChIKey is PCJYYOLMFVKZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-5-14-7-6-8-15(9-14)22-17(24)10-20-18(19-3)23(4)11-16-12-25-13(2)21-16/h6-9,12H,5,10-11H2,1-4H3,(H,19,20)(H,22,24).
What are the key properties of 2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide?
2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide has a molecular weight of 359.50 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide is sourced from PubChem (CID 109422912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).