2-methyl-N-[3-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide

C20H26F3N5OS — CID 111688044

IUPAC2-methyl-N-[3-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide
SMILESCCC(C)C(=O)Nc1cccc(CN/C(=N/C)NCCc2nc(C(F)(F)F)cs2)c1
InChIInChI=1S/C20H26F3N5OS/c1-4-13(2)18(29)27-15-7-5-6-14(10-15)11-26-19(24-3)25-9-8-17-28-16(12-30-17)20(21,22)23/h5-7,10,12-13H,4,8-9,11H2,1-3H3,(H,27,29)(H2,24,25,26)
InChIKeyIGSLVVZSIGKUNW-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.05
Rot. Bonds8

About 2-methyl-N-[3-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide

2-methyl-N-[3-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide (PubChem CID 111688044) has the molecular formula C20H26F3N5OS and a molecular weight of 441.52 g/mol. Its IUPAC name is 2-methyl-N-[3-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide.

Molecular Properties

Compound Name2-methyl-N-[3-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide
PubChem CID111688044
Molecular FormulaC20H26F3N5OS
Molecular Weight441.52 g/mol
Exact Mass441.18
IUPAC Name2-methyl-N-[3-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide
SMILESCCC(C)C(=O)Nc1cccc(CN/C(=N/C)NCCc2nc(C(F)(F)F)cs2)c1
InChIInChI=1S/C20H26F3N5OS/c1-4-13(2)18(29)27-15-7-5-6-14(10-15)11-26-19(24-3)25-9-8-17-28-16(12-30-17)20(21,22)23/h5-7,10,12-13H,4,8-9,11H2,1-3H3,(H,27,29)(H2,24,25,26)
InChIKeyIGSLVVZSIGKUNW-UHFFFAOYSA-N
XLogP4.05
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.05
H-Bond Donors ≤ 53
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

2-methyl-N-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111615941
N-butan-2-yl-3-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111688025
N-(3-ethylphenyl)-2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111689291
N-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111615199
2-methyl-1-[(3-methylphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688223
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687688
2-methyl-N-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]propanamide
CID 111688602
2-methyl-N-[3-[[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111613622
2-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689890
N-benzyl-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide
CID 111687998
2-methyl-N-[3-[[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111613621
N,N-diethyl-4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide
CID 111689362

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide?
The IUPAC name of 2-methyl-N-[3-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide (CID 111688044) is 2-methyl-N-[3-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide.
What is the SMILES notation for 2-methyl-N-[3-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide?
The canonical SMILES for 2-methyl-N-[3-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide is CCC(C)C(=O)Nc1cccc(CN/C(=N/C)NCCc2nc(C(F)(F)F)cs2)c1.
What is the InChIKey of 2-methyl-N-[3-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide?
The InChIKey is IGSLVVZSIGKUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5OS/c1-4-13(2)18(29)27-15-7-5-6-14(10-15)11-26-19(24-3)25-9-8-17-28-16(12-30-17)20(21,22)23/h5-7,10,12-13H,4,8-9,11H2,1-3H3,(H,27,29)(H2,24,25,26).
What are the key properties of 2-methyl-N-[3-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide?
2-methyl-N-[3-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide has a molecular weight of 441.52 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide is sourced from PubChem (CID 111688044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).