N-[4-[[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide

C21H31N5O2S — CID 109454648

IUPACN-[4-[[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(CN/C(=N/C)N(C)Cc2csc(C(C)OC)n2)cc1
InChIInChI=1S/C21H31N5O2S/c1-6-7-19(27)24-17-10-8-16(9-11-17)12-23-21(22-3)26(4)13-18-14-29-20(25-18)15(2)28-5/h8-11,14-15H,6-7,12-13H2,1-5H3,(H,22,23)(H,24,27)
InChIKeyIUJNIUTYQUJUIL-UHFFFAOYSA-N
MW417.58 g/mol
LogP3.80
Rot. Bonds9

About N-[4-[[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide

N-[4-[[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide (PubChem CID 109454648) has the molecular formula C21H31N5O2S and a molecular weight of 417.58 g/mol. Its IUPAC name is N-[4-[[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide
PubChem CID109454648
Molecular FormulaC21H31N5O2S
Molecular Weight417.58 g/mol
Exact Mass417.22
IUPAC NameN-[4-[[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(CN/C(=N/C)N(C)Cc2csc(C(C)OC)n2)cc1
InChIInChI=1S/C21H31N5O2S/c1-6-7-19(27)24-17-10-8-16(9-11-17)12-23-21(22-3)26(4)13-18-14-29-20(25-18)15(2)28-5/h8-11,14-15H,6-7,12-13H2,1-5H3,(H,22,23)(H,24,27)
InChIKeyIUJNIUTYQUJUIL-UHFFFAOYSA-N
XLogP3.80
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.80
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'}

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Related Compounds

1-[4-[[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 109457015
N-(4-chlorophenyl)-4-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]butanamide;hydroiodide
CID 109454571
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 109455030
3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109457066
3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109457065
3-[(3-chlorophenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455036
N-butan-2-yl-3-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide
CID 109454557
3-[(3-chlorophenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109455035
3-(2-ethylbutyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456366
3-[(3-bromo-4-methoxyphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109455025
3-[(3-fluorophenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109455691
3-[2-(4-fluorophenyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109454626

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide?
The IUPAC name of N-[4-[[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide (CID 109454648) is N-[4-[[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide.
What is the SMILES notation for N-[4-[[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide?
The canonical SMILES for N-[4-[[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide is CCCC(=O)Nc1ccc(CN/C(=N/C)N(C)Cc2csc(C(C)OC)n2)cc1.
What is the InChIKey of N-[4-[[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide?
The InChIKey is IUJNIUTYQUJUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2S/c1-6-7-19(27)24-17-10-8-16(9-11-17)12-23-21(22-3)26(4)13-18-14-29-20(25-18)15(2)28-5/h8-11,14-15H,6-7,12-13H2,1-5H3,(H,22,23)(H,24,27).
What are the key properties of N-[4-[[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide?
N-[4-[[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide has a molecular weight of 417.58 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide is sourced from PubChem (CID 109454648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).