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

C19H29N5O4S — CID 110058104

IUPACN-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carboximidamide
SMILESCCC(C)N/C(=N\CCc1ccco1)N1CCN(S(=O)(=O)Cc2ccon2)CC1
InChIInChI=1S/C19H29N5O4S/c1-3-16(2)21-19(20-8-6-18-5-4-13-27-18)23-9-11-24(12-10-23)29(25,26)15-17-7-14-28-22-17/h4-5,7,13-14,16H,3,6,8-12,15H2,1-2H3,(H,20,21)
InChIKeyRGKZGHHPLADBQP-UHFFFAOYSA-N
MW423.54 g/mol
LogP1.70
Rot. Bonds8

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

N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carboximidamide (PubChem CID 110058104) has the molecular formula C19H29N5O4S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carboximidamide
PubChem CID110058104
Molecular FormulaC19H29N5O4S
Molecular Weight423.54 g/mol
Exact Mass423.19
IUPAC NameN-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carboximidamide
SMILESCCC(C)N/C(=N\CCc1ccco1)N1CCN(S(=O)(=O)Cc2ccon2)CC1
InChIInChI=1S/C19H29N5O4S/c1-3-16(2)21-19(20-8-6-18-5-4-13-27-18)23-9-11-24(12-10-23)29(25,26)15-17-7-14-28-22-17/h4-5,7,13-14,16H,3,6,8-12,15H2,1-2H3,(H,20,21)
InChIKeyRGKZGHHPLADBQP-UHFFFAOYSA-N
XLogP1.70
TPSA104.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 51.70
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'}

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Related Compounds

N'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)-N-prop-2-enylpiperazine-1-carboximidamide
CID 136727102
N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
CID 110053744
N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-3-methylpiperidine-1-carboximidamide
CID 110053296
ethyl 1-[N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 110053320
N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-phenoxypiperidine-1-carboximidamide
CID 110056980
N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 110057009
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]-4-(2-propan-2-yloxyethylsulfonyl)-N-prop-2-enylpiperazine-1-carboximidamide
CID 136727108
N'-[2-(furan-2-yl)ethyl]-N-propan-2-yl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119139902
N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110044430
N'-[2-(furan-2-yl)ethyl]-N-(1-phenylethyl)pyrrolidine-1-carboximidamide
CID 111493000
N'-[2-(furan-2-yl)ethyl]-4-methyl-N-propan-2-ylpiperidine-1-carboximidamide;hydroiodide
CID 119139910

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carboximidamide?
The IUPAC name of N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carboximidamide (CID 110058104) is N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carboximidamide?
The canonical SMILES for N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carboximidamide is CCC(C)N/C(=N\CCc1ccco1)N1CCN(S(=O)(=O)Cc2ccon2)CC1.
What is the InChIKey of N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carboximidamide?
The InChIKey is RGKZGHHPLADBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O4S/c1-3-16(2)21-19(20-8-6-18-5-4-13-27-18)23-9-11-24(12-10-23)29(25,26)15-17-7-14-28-22-17/h4-5,7,13-14,16H,3,6,8-12,15H2,1-2H3,(H,20,21).
What are the key properties of N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carboximidamide?
N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carboximidamide has a molecular weight of 423.54 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 110058104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).