1-(furan-2-ylmethyl)-2-methyl-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine

C16H22N4O4S2 — CID 119114490

IUPAC1-(furan-2-ylmethyl)-2-methyl-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccco1)NCc1ccc(S(=O)(=O)N2CCOCC2)s1
InChIInChI=1S/C16H22N4O4S2/c1-17-16(18-11-13-3-2-8-24-13)19-12-14-4-5-15(25-14)26(21,22)20-6-9-23-10-7-20/h2-5,8H,6-7,9-12H2,1H3,(H2,17,18,19)
InChIKeyBKUVQWCFEOCJML-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.23
Rot. Bonds6

About 1-(furan-2-ylmethyl)-2-methyl-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine

1-(furan-2-ylmethyl)-2-methyl-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine (PubChem CID 119114490) has the molecular formula C16H22N4O4S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-2-methyl-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-2-methyl-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine
PubChem CID119114490
Molecular FormulaC16H22N4O4S2
Molecular Weight398.51 g/mol
Exact Mass398.11
IUPAC Name1-(furan-2-ylmethyl)-2-methyl-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccco1)NCc1ccc(S(=O)(=O)N2CCOCC2)s1
InChIInChI=1S/C16H22N4O4S2/c1-17-16(18-11-13-3-2-8-24-13)19-12-14-4-5-15(25-14)26(21,22)20-6-9-23-10-7-20/h2-5,8H,6-7,9-12H2,1H3,(H2,17,18,19)
InChIKeyBKUVQWCFEOCJML-UHFFFAOYSA-N
XLogP1.23
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-methyl-1-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide
CID 111228132
2-methyl-1-(5-methylhexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111579597
2-methyl-1-(4-methylcyclohexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111256900
N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]acetamide
CID 39792074
2-methyl-1-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-octan-2-ylguanidine
CID 111212883
1-(furan-2-ylmethyl)-2-methyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine
CID 111444517
1-(cyclopropylmethyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111867815
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111606295
1-butan-2-yl-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 110944016
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111857284
2-amino-3-methoxy-N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]propanamide;hydrochloride
CID 120984439
2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 38797770

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-2-methyl-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-(furan-2-ylmethyl)-2-methyl-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine (CID 119114490) is 1-(furan-2-ylmethyl)-2-methyl-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-(furan-2-ylmethyl)-2-methyl-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-(furan-2-ylmethyl)-2-methyl-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine is C/N=C(\NCc1ccco1)NCc1ccc(S(=O)(=O)N2CCOCC2)s1.
What is the InChIKey of 1-(furan-2-ylmethyl)-2-methyl-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine?
The InChIKey is BKUVQWCFEOCJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4S2/c1-17-16(18-11-13-3-2-8-24-13)19-12-14-4-5-15(25-14)26(21,22)20-6-9-23-10-7-20/h2-5,8H,6-7,9-12H2,1H3,(H2,17,18,19).
What are the key properties of 1-(furan-2-ylmethyl)-2-methyl-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine?
1-(furan-2-ylmethyl)-2-methyl-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine has a molecular weight of 398.51 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-2-methyl-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 119114490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).