3-[2-[[N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide

C18H29N5O3S — CID 111631546

IUPAC3-[2-[[N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESC/N=C(\NCCc1cccc(C(=O)NC)c1)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C18H29N5O3S/c1-19-17(24)16-5-3-4-15(14-16)6-7-21-18(20-2)22-8-9-23-10-12-27(25,26)13-11-23/h3-5,14H,6-13H2,1-2H3,(H,19,24)(H2,20,21,22)
InChIKeyPPUZEZQBVMZJNY-UHFFFAOYSA-N
MW395.53 g/mol
LogP-0.52
Rot. Bonds7

About 3-[2-[[N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide

3-[2-[[N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide (PubChem CID 111631546) has the molecular formula C18H29N5O3S and a molecular weight of 395.53 g/mol. Its IUPAC name is 3-[2-[[N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
PubChem CID111631546
Molecular FormulaC18H29N5O3S
Molecular Weight395.53 g/mol
Exact Mass395.20
IUPAC Name3-[2-[[N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESC/N=C(\NCCc1cccc(C(=O)NC)c1)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C18H29N5O3S/c1-19-17(24)16-5-3-4-15(14-16)6-7-21-18(20-2)22-8-9-23-10-12-27(25,26)13-11-23/h3-5,14H,6-13H2,1-2H3,(H,19,24)(H2,20,21,22)
InChIKeyPPUZEZQBVMZJNY-UHFFFAOYSA-N
XLogP-0.52
TPSA102.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
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

3-[2-[[N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668493
3-[2-[[N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631606
N-methyl-3-[2-[[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 111632711
3-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632679
3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634112
3-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632678
N-methyl-3-[2-[[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111634106
3-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111772397
3-[2-[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111987330
N-methyl-3-[2-[[N'-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111632438
N-methyl-3-[2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111632460
N,N-dimethyl-3-[2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669505

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide (CID 111631546) is 3-[2-[[N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide is C/N=C(\NCCc1cccc(C(=O)NC)c1)NCCN1CCS(=O)(=O)CC1.
What is the InChIKey of 3-[2-[[N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is PPUZEZQBVMZJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3S/c1-19-17(24)16-5-3-4-15(14-16)6-7-21-18(20-2)22-8-9-23-10-12-27(25,26)13-11-23/h3-5,14H,6-13H2,1-2H3,(H,19,24)(H2,20,21,22).
What are the key properties of 3-[2-[[N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
3-[2-[[N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 395.53 g/mol, XLogP of -0.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111631546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).