1-ethyl-3-(1-propylpiperidin-4-yl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine

C21H37N5S — CID 111019307

IUPAC1-ethyl-3-(1-propylpiperidin-4-yl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
SMILESCCCN1CCC(N/C(=N/CCCc2nc3c(s2)CCCC3)NCC)CC1
InChIInChI=1S/C21H37N5S/c1-3-14-26-15-11-17(12-16-26)24-21(22-4-2)23-13-7-10-20-25-18-8-5-6-9-19(18)27-20/h17H,3-16H2,1-2H3,(H2,22,23,24)
InChIKeyIZMCEYHNRDHBHX-UHFFFAOYSA-N
MW391.63 g/mol
LogP3.38
Rot. Bonds8

About 1-ethyl-3-(1-propylpiperidin-4-yl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine

1-ethyl-3-(1-propylpiperidin-4-yl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine (PubChem CID 111019307) has the molecular formula C21H37N5S and a molecular weight of 391.63 g/mol. Its IUPAC name is 1-ethyl-3-(1-propylpiperidin-4-yl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(1-propylpiperidin-4-yl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
PubChem CID111019307
Molecular FormulaC21H37N5S
Molecular Weight391.63 g/mol
Exact Mass391.28
IUPAC Name1-ethyl-3-(1-propylpiperidin-4-yl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
SMILESCCCN1CCC(N/C(=N/CCCc2nc3c(s2)CCCC3)NCC)CC1
InChIInChI=1S/C21H37N5S/c1-3-14-26-15-11-17(12-16-26)24-21(22-4-2)23-13-7-10-20-25-18-8-5-6-9-19(18)27-20/h17H,3-16H2,1-2H3,(H2,22,23,24)
InChIKeyIZMCEYHNRDHBHX-UHFFFAOYSA-N
XLogP3.38
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.63
LogP ≤ 53.38
H-Bond Donors ≤ 52
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

1-butyl-3-ethyl-1-methyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111158627
1-cyclohexyl-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 110958814
1-ethyl-2-(3-methoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018414
1-ethyl-2-(5-methylhexyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111791545
2-(2-butoxyethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019880
2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017408
2-[4-(diethylamino)butyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017571
1-ethyl-2-(4-methylsulfanylbutyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111791550
2-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111834452
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018545
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018807
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017367

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-propylpiperidin-4-yl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-3-(1-propylpiperidin-4-yl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine (CID 111019307) is 1-ethyl-3-(1-propylpiperidin-4-yl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(1-propylpiperidin-4-yl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-(1-propylpiperidin-4-yl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine is CCCN1CCC(N/C(=N/CCCc2nc3c(s2)CCCC3)NCC)CC1.
What is the InChIKey of 1-ethyl-3-(1-propylpiperidin-4-yl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
The InChIKey is IZMCEYHNRDHBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5S/c1-3-14-26-15-11-17(12-16-26)24-21(22-4-2)23-13-7-10-20-25-18-8-5-6-9-19(18)27-20/h17H,3-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-(1-propylpiperidin-4-yl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
1-ethyl-3-(1-propylpiperidin-4-yl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine has a molecular weight of 391.63 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-propylpiperidin-4-yl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine is sourced from PubChem (CID 111019307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).