1-(3-ethoxy-4-methylpentyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine

C16H27N5OS — CID 111716934

IUPAC1-(3-ethoxy-4-methylpentyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine
SMILESCCOC(CCN/C(=N\C)NCc1cn2ccsc2n1)C(C)C
InChIInChI=1S/C16H27N5OS/c1-5-22-14(12(2)3)6-7-18-15(17-4)19-10-13-11-21-8-9-23-16(21)20-13/h8-9,11-12,14H,5-7,10H2,1-4H3,(H2,17,18,19)
InChIKeyICKCYNQEQLZUPD-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.51
Rot. Bonds8

About 1-(3-ethoxy-4-methylpentyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine

1-(3-ethoxy-4-methylpentyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine (PubChem CID 111716934) has the molecular formula C16H27N5OS and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine
PubChem CID111716934
Molecular FormulaC16H27N5OS
Molecular Weight337.49 g/mol
Exact Mass337.19
IUPAC Name1-(3-ethoxy-4-methylpentyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine
SMILESCCOC(CCN/C(=N\C)NCc1cn2ccsc2n1)C(C)C
InChIInChI=1S/C16H27N5OS/c1-5-22-14(12(2)3)6-7-18-15(17-4)19-10-13-11-21-8-9-23-16(21)20-13/h8-9,11-12,14H,5-7,10H2,1-4H3,(H2,17,18,19)
InChIKeyICKCYNQEQLZUPD-UHFFFAOYSA-N
XLogP2.51
TPSA62.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.51
H-Bond Donors ≤ 52
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

1-hexyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine
CID 111161517
1-[2-(2-butoxyethoxy)ethyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide
CID 111693979
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111173442
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111717163
1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine
CID 97220766
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949083
1-[2-(furan-2-yl)ethyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine
CID 111354404
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide
CID 111701014
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide
CID 111531472
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584151
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111683428
4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylamino)butan-2-ol
CID 115331674

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine (CID 111716934) is 1-(3-ethoxy-4-methylpentyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine is CCOC(CCN/C(=N\C)NCc1cn2ccsc2n1)C(C)C.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine?
The InChIKey is ICKCYNQEQLZUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5OS/c1-5-22-14(12(2)3)6-7-18-15(17-4)19-10-13-11-21-8-9-23-16(21)20-13/h8-9,11-12,14H,5-7,10H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine?
1-(3-ethoxy-4-methylpentyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine has a molecular weight of 337.49 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine is sourced from PubChem (CID 111716934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).