N'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)-N-prop-2-enylpiperazine-1-carboximidamide

C18H25N5O4S — CID 136727102

IUPACN'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)-N-prop-2-enylpiperazine-1-carboximidamide
SMILESC=CCN/C(=N\CCc1ccco1)N1CCN(S(=O)(=O)Cc2ccon2)CC1
InChIInChI=1S/C18H25N5O4S/c1-2-7-19-18(20-8-5-17-4-3-13-26-17)22-9-11-23(12-10-22)28(24,25)15-16-6-14-27-21-16/h2-4,6,13-14H,1,5,7-12,15H2,(H,19,20)
InChIKeyQKULKTSMJZPSGS-UHFFFAOYSA-N
MW407.50 g/mol
LogP1.09
Rot. Bonds8

About N'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)-N-prop-2-enylpiperazine-1-carboximidamide

N'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)-N-prop-2-enylpiperazine-1-carboximidamide (PubChem CID 136727102) has the molecular formula C18H25N5O4S and a molecular weight of 407.50 g/mol. Its IUPAC name is N'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)-N-prop-2-enylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)-N-prop-2-enylpiperazine-1-carboximidamide
PubChem CID136727102
Molecular FormulaC18H25N5O4S
Molecular Weight407.50 g/mol
Exact Mass407.16
IUPAC NameN'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)-N-prop-2-enylpiperazine-1-carboximidamide
SMILESC=CCN/C(=N\CCc1ccco1)N1CCN(S(=O)(=O)Cc2ccon2)CC1
InChIInChI=1S/C18H25N5O4S/c1-2-7-19-18(20-8-5-17-4-3-13-26-17)22-9-11-23(12-10-22)28(24,25)15-16-6-14-27-21-16/h2-4,6,13-14H,1,5,7-12,15H2,(H,19,20)
InChIKeyQKULKTSMJZPSGS-UHFFFAOYSA-N
XLogP1.09
TPSA104.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carboximidamide
CID 110058104
N'-[2-(furan-2-yl)ethyl]-4-(2-propan-2-yloxyethylsulfonyl)-N-prop-2-enylpiperazine-1-carboximidamide
CID 136727108
4-(furan-2-carbonyl)-N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 136920644
4-benzyl-N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide
CID 136925072
methyl 1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate
CID 136924166
2-[1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidin-4-yl]-N-methylacetamide
CID 136727088
N-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 110057765
N'-[2-(furan-2-yl)ethyl]-N-prop-2-enyl-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide
CID 136727066
3-(cyclopentylsulfamoyl)-N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylpiperidine-1-carboximidamide
CID 136727250
N'-[2-(furan-2-yl)ethyl]-N-prop-2-enyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 136926135
2-ethyl-N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylthiomorpholine-4-carboximidamide
CID 136727070
N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110044430

Frequently Asked Questions

What is the IUPAC name of N'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)-N-prop-2-enylpiperazine-1-carboximidamide?
The IUPAC name of N'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)-N-prop-2-enylpiperazine-1-carboximidamide (CID 136727102) is N'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)-N-prop-2-enylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)-N-prop-2-enylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)-N-prop-2-enylpiperazine-1-carboximidamide is C=CCN/C(=N\CCc1ccco1)N1CCN(S(=O)(=O)Cc2ccon2)CC1.
What is the InChIKey of N'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)-N-prop-2-enylpiperazine-1-carboximidamide?
The InChIKey is QKULKTSMJZPSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4S/c1-2-7-19-18(20-8-5-17-4-3-13-26-17)22-9-11-23(12-10-22)28(24,25)15-16-6-14-27-21-16/h2-4,6,13-14H,1,5,7-12,15H2,(H,19,20).
What are the key properties of N'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)-N-prop-2-enylpiperazine-1-carboximidamide?
N'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)-N-prop-2-enylpiperazine-1-carboximidamide has a molecular weight of 407.50 g/mol, XLogP of 1.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)-N-prop-2-enylpiperazine-1-carboximidamide is sourced from PubChem (CID 136727102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).