1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine

C20H31N5OS — CID 111021519

IUPAC1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCCCc1nc2ccccc2s1
InChIInChI=1S/C20H31N5OS/c1-3-21-20(23-15-16(2)25-11-13-26-14-12-25)22-10-6-9-19-24-17-7-4-5-8-18(17)27-19/h4-5,7-8,16H,3,6,9-15H2,1-2H3,(H2,21,22,23)
InChIKeyLXDABACOQIIJQJ-UHFFFAOYSA-N
MW389.57 g/mol
LogP2.50
Rot. Bonds8

About 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine

1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine (PubChem CID 111021519) has the molecular formula C20H31N5OS and a molecular weight of 389.57 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
PubChem CID111021519
Molecular FormulaC20H31N5OS
Molecular Weight389.57 g/mol
Exact Mass389.22
IUPAC Name1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCCCc1nc2ccccc2s1
InChIInChI=1S/C20H31N5OS/c1-3-21-20(23-15-16(2)25-11-13-26-14-12-25)22-10-6-9-19-24-17-7-4-5-8-18(17)27-19/h4-5,7-8,16H,3,6,9-15H2,1-2H3,(H2,21,22,23)
InChIKeyLXDABACOQIIJQJ-UHFFFAOYSA-N
XLogP2.50
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111760407
1-(3-anilinopropyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021154
4-(1,3-benzothiazol-2-yl)-N-[(2R)-2-morpholin-4-ylpropyl]butanamide
CID 37248589
1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111022138
1-ethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-2-(2-morpholin-4-ylpropyl)guanidine
CID 111021877
1,3-diethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 110915060
2-[3-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643895
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine
CID 111607147
1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284872
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111021240
N-[2-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111021180
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111022080

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine (CID 111021519) is 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine is CCN/C(=N\CC(C)N1CCOCC1)NCCCc1nc2ccccc2s1.
What is the InChIKey of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine?
The InChIKey is LXDABACOQIIJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5OS/c1-3-21-20(23-15-16(2)25-11-13-26-14-12-25)22-10-6-9-19-24-17-7-4-5-8-18(17)27-19/h4-5,7-8,16H,3,6,9-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine?
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine has a molecular weight of 389.57 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111021519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).