N-[4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide

C20H29N5OS — CID 111532303

IUPACN-[4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(CN/C(=N/C)NCCc2ncc(CC)s2)cc1
InChIInChI=1S/C20H29N5OS/c1-4-6-18(26)25-16-9-7-15(8-10-16)13-24-20(21-3)22-12-11-19-23-14-17(5-2)27-19/h7-10,14H,4-6,11-13H2,1-3H3,(H,25,26)(H2,21,22,24)
InChIKeyPEFIDHPNSWIIKC-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.35
Rot. Bonds9

About N-[4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide

N-[4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide (PubChem CID 111532303) has the molecular formula C20H29N5OS and a molecular weight of 387.55 g/mol. Its IUPAC name is N-[4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
PubChem CID111532303
Molecular FormulaC20H29N5OS
Molecular Weight387.55 g/mol
Exact Mass387.21
IUPAC NameN-[4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(CN/C(=N/C)NCCc2ncc(CC)s2)cc1
InChIInChI=1S/C20H29N5OS/c1-4-6-18(26)25-16-9-7-15(8-10-16)13-24-20(21-3)22-12-11-19-23-14-17(5-2)27-19/h7-10,14H,4-6,11-13H2,1-3H3,(H,25,26)(H2,21,22,24)
InChIKeyPEFIDHPNSWIIKC-UHFFFAOYSA-N
XLogP3.35
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.35
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

N-[3-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111533574
N-[4-[2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111533666
N-ethyl-4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111531870
N-butyl-4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111533089
N,N-diethyl-4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111532926
1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111531809
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111532536
N-(4-chlorophenyl)-4-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide
CID 111534700
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512833
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111533201
N-[4-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]butanamide
CID 110953088
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111531480

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide?
The IUPAC name of N-[4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide (CID 111532303) is N-[4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide.
What is the SMILES notation for N-[4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide?
The canonical SMILES for N-[4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide is CCCC(=O)Nc1ccc(CN/C(=N/C)NCCc2ncc(CC)s2)cc1.
What is the InChIKey of N-[4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide?
The InChIKey is PEFIDHPNSWIIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5OS/c1-4-6-18(26)25-16-9-7-15(8-10-16)13-24-20(21-3)22-12-11-19-23-14-17(5-2)27-19/h7-10,14H,4-6,11-13H2,1-3H3,(H,25,26)(H2,21,22,24).
What are the key properties of N-[4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide?
N-[4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide has a molecular weight of 387.55 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide is sourced from PubChem (CID 111532303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).