N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

C21H31N5OS — CID 111694512

IUPACN-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCC(CC)(CN/C(=N/C)NCCNC(=O)c1scnc1C)c1ccccc1
InChIInChI=1S/C21H31N5OS/c1-5-21(6-2,17-10-8-7-9-11-17)14-25-20(22-4)24-13-12-23-19(27)18-16(3)26-15-28-18/h7-11,15H,5-6,12-14H2,1-4H3,(H,23,27)(H2,22,24,25)
InChIKeyTUMDTOSWPMZUIR-UHFFFAOYSA-N
MW401.58 g/mol
LogP3.10
Rot. Bonds9

About N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 111694512) has the molecular formula C21H31N5OS and a molecular weight of 401.58 g/mol. Its IUPAC name is N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID111694512
Molecular FormulaC21H31N5OS
Molecular Weight401.58 g/mol
Exact Mass401.22
IUPAC NameN-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCC(CC)(CN/C(=N/C)NCCNC(=O)c1scnc1C)c1ccccc1
InChIInChI=1S/C21H31N5OS/c1-5-21(6-2,17-10-8-7-9-11-17)14-25-20(22-4)24-13-12-23-19(27)18-16(3)26-15-28-18/h7-11,15H,5-6,12-14H2,1-4H3,(H,23,27)(H2,22,24,25)
InChIKeyTUMDTOSWPMZUIR-UHFFFAOYSA-N
XLogP3.10
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 110954335
N-[2-[[N-[2-(4-ethylphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 109464724
N-[2-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111356877
4-methyl-N-[2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide
CID 111417572
4-methyl-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 111342347
N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111694422
N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111881487
4-methyl-N-[2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide
CID 110949703
N-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111248150
N-[2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111131084
4-methyl-N-[2-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 111277323
N-[2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111649500

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 111694512) is N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is CCC(CC)(CN/C(=N/C)NCCNC(=O)c1scnc1C)c1ccccc1.
What is the InChIKey of N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is TUMDTOSWPMZUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS/c1-5-21(6-2,17-10-8-7-9-11-17)14-25-20(22-4)24-13-12-23-19(27)18-16(3)26-15-28-18/h7-11,15H,5-6,12-14H2,1-4H3,(H,23,27)(H2,22,24,25).
What are the key properties of N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 401.58 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 111694512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).