1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine

C19H37N5O3S — CID 111004217

IUPAC1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
SMILESC/N=C(\NCCN1CCS(=O)(=O)CC1)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C19H37N5O3S/c1-20-18(21-7-8-23-11-15-28(25,26)16-12-23)22-17-19(5-3-2-4-6-19)24-9-13-27-14-10-24/h2-17H2,1H3,(H2,20,21,22)
InChIKeyXMQNOYZPEWSJGL-UHFFFAOYSA-N
MW415.60 g/mol
LogP-0.08
Rot. Bonds6

About 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine

1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine (PubChem CID 111004217) has the molecular formula C19H37N5O3S and a molecular weight of 415.60 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
PubChem CID111004217
Molecular FormulaC19H37N5O3S
Molecular Weight415.60 g/mol
Exact Mass415.26
IUPAC Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
SMILESC/N=C(\NCCN1CCS(=O)(=O)CC1)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C19H37N5O3S/c1-20-18(21-7-8-23-11-15-28(25,26)16-12-23)22-17-19(5-3-2-4-6-19)24-9-13-27-14-10-24/h2-17H2,1H3,(H2,20,21,22)
InChIKeyXMQNOYZPEWSJGL-UHFFFAOYSA-N
XLogP-0.08
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.60
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111497225
N,N-dimethyl-3-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111004204
2-methyl-1-(2-methylsulfonylethyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003488
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003344
2-methyl-1-(3-methylsulfonylpropyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003999
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003466
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111140323
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003239
ethyl 4-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]butanoate
CID 111003577
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111611891
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111826885
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111003183

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine (CID 111004217) is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The canonical SMILES for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine is C/N=C(\NCCN1CCS(=O)(=O)CC1)NCC1(N2CCOCC2)CCCCC1.
What is the InChIKey of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The InChIKey is XMQNOYZPEWSJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O3S/c1-20-18(21-7-8-23-11-15-28(25,26)16-12-23)22-17-19(5-3-2-4-6-19)24-9-13-27-14-10-24/h2-17H2,1H3,(H2,20,21,22).
What are the key properties of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine has a molecular weight of 415.60 g/mol, XLogP of -0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine is sourced from PubChem (CID 111004217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).