1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine

C20H31N5S2 — CID 111323230

IUPAC1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cnc(C)s1)NCC(c1cccs1)N1CCC(C)CC1
InChIInChI=1S/C20H31N5S2/c1-4-21-20(23-13-17-12-22-16(3)27-17)24-14-18(19-6-5-11-26-19)25-9-7-15(2)8-10-25/h5-6,11-12,15,18H,4,7-10,13-14H2,1-3H3,(H2,21,23,24)
InChIKeyCAJXTROCVKCLKC-UHFFFAOYSA-N
MW405.64 g/mol
LogP4.04
Rot. Bonds7

About 1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine

1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine (PubChem CID 111323230) has the molecular formula C20H31N5S2 and a molecular weight of 405.64 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
PubChem CID111323230
Molecular FormulaC20H31N5S2
Molecular Weight405.64 g/mol
Exact Mass405.20
IUPAC Name1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cnc(C)s1)NCC(c1cccs1)N1CCC(C)CC1
InChIInChI=1S/C20H31N5S2/c1-4-21-20(23-13-17-12-22-16(3)27-17)24-14-18(19-6-5-11-26-19)25-9-7-15(2)8-10-25/h5-6,11-12,15,18H,4,7-10,13-14H2,1-3H3,(H2,21,23,24)
InChIKeyCAJXTROCVKCLKC-UHFFFAOYSA-N
XLogP4.04
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.64
LogP ≤ 54.04
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-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111323593
1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111784957
1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
CID 111965701
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
CID 111323182
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111838174
1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257440
N-tert-butyl-2-[[ethylamino-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]acetamide;hydroiodide
CID 111323291
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111323577
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
CID 111323606
1-ethyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111966252
1-ethyl-2-[(3-methyl-2-pyridinyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111788382
1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111346723

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine (CID 111323230) is 1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1cnc(C)s1)NCC(c1cccs1)N1CCC(C)CC1.
What is the InChIKey of 1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The InChIKey is CAJXTROCVKCLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5S2/c1-4-21-20(23-13-17-12-22-16(3)27-17)24-14-18(19-6-5-11-26-19)25-9-7-15(2)8-10-25/h5-6,11-12,15,18H,4,7-10,13-14H2,1-3H3,(H2,21,23,24).
What are the key properties of 1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine?
1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine has a molecular weight of 405.64 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111323230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).