1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine

C22H35N5OS — CID 111837716

IUPAC1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1nc(C(C)(C)C)cs1)NCC(c1ccco1)N1CCCCC1
InChIInChI=1S/C22H35N5OS/c1-22(2,3)19-16-29-20(26-19)10-11-24-21(23-4)25-15-17(18-9-8-14-28-18)27-12-6-5-7-13-27/h8-9,14,16-17H,5-7,10-13,15H2,1-4H3,(H2,23,24,25)
InChIKeyQOFQURGGQMVWCW-UHFFFAOYSA-N
MW417.62 g/mol
LogP3.97
Rot. Bonds7

About 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine

1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine (PubChem CID 111837716) has the molecular formula C22H35N5OS and a molecular weight of 417.62 g/mol. Its IUPAC name is 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
PubChem CID111837716
Molecular FormulaC22H35N5OS
Molecular Weight417.62 g/mol
Exact Mass417.26
IUPAC Name1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1nc(C(C)(C)C)cs1)NCC(c1ccco1)N1CCCCC1
InChIInChI=1S/C22H35N5OS/c1-22(2,3)19-16-29-20(26-19)10-11-24-21(23-4)25-15-17(18-9-8-14-28-18)27-12-6-5-7-13-27/h8-9,14,16-17H,5-7,10-13,15H2,1-4H3,(H2,23,24,25)
InChIKeyQOFQURGGQMVWCW-UHFFFAOYSA-N
XLogP3.97
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.62
LogP ≤ 53.97
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-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689577
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615192
N-[2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111008135
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111008247
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687774
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111304359
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941436
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111009110
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111304358
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304156
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111008255
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941476

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine (CID 111837716) is 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine is C/N=C(\NCCc1nc(C(C)(C)C)cs1)NCC(c1ccco1)N1CCCCC1.
What is the InChIKey of 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine?
The InChIKey is QOFQURGGQMVWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5OS/c1-22(2,3)19-16-29-20(26-19)10-11-24-21(23-4)25-15-17(18-9-8-14-28-18)27-12-6-5-7-13-27/h8-9,14,16-17H,5-7,10-13,15H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine?
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine has a molecular weight of 417.62 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111837716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).