N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrazolidine-1-carbothioamide

C22H28N4O3S — CID 3832368

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrazolidine-1-carbothioamide
SMILESO=C1COc2ccccc2N1CC(=O)N1CCCN1C(=S)NCCC1=CCCCC1
InChIInChI=1S/C22H28N4O3S/c27-20(15-24-18-9-4-5-10-19(18)29-16-21(24)28)25-13-6-14-26(25)22(30)23-12-11-17-7-2-1-3-8-17/h4-5,7,9-10H,1-3,6,8,11-16H2,(H,23,30)
InChIKeyRRKRBJPBIFFOCC-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.63
Rot. Bonds5

About N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrazolidine-1-carbothioamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrazolidine-1-carbothioamide (PubChem CID 3832368) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrazolidine-1-carbothioamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrazolidine-1-carbothioamide
PubChem CID3832368
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrazolidine-1-carbothioamide
SMILESO=C1COc2ccccc2N1CC(=O)N1CCCN1C(=S)NCCC1=CCCCC1
InChIInChI=1S/C22H28N4O3S/c27-20(15-24-18-9-4-5-10-19(18)29-16-21(24)28)25-13-6-14-26(25)22(30)23-12-11-17-7-2-1-3-8-17/h4-5,7,9-10H,1-3,6,8,11-16H2,(H,23,30)
InChIKeyRRKRBJPBIFFOCC-UHFFFAOYSA-N
XLogP2.63
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-pent-4-ynoylpyrazolidine-1-carbothioamide
CID 3707697
methyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidin-1-yl]-4-oxobutanoate
CID 3851914
N-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carbothioamide
CID 5013407
2-N-[2-(cyclohexen-1-yl)ethyl]-1-N-prop-2-enylpyrazolidine-1,2-dicarbothioamide
CID 3453629
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide
CID 46950722
N-[2-chloro-3-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidine-1-carbonyl]phenyl]acetamide
CID 3713029
2-[4-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide
CID 74225204
4-[2-(2-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 62024634
2-[4-[2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]ethyl]phenoxy]acetic acid
CID 119255406
N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]cyclobutanecarboxamide
CID 110729830
4-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 20968282
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,5-dioxo-3-phenylimidazolidin-1-yl)acetamide
CID 60519643

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrazolidine-1-carbothioamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrazolidine-1-carbothioamide (CID 3832368) is N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrazolidine-1-carbothioamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrazolidine-1-carbothioamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrazolidine-1-carbothioamide is O=C1COc2ccccc2N1CC(=O)N1CCCN1C(=S)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrazolidine-1-carbothioamide?
The InChIKey is RRKRBJPBIFFOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c27-20(15-24-18-9-4-5-10-19(18)29-16-21(24)28)25-13-6-14-26(25)22(30)23-12-11-17-7-2-1-3-8-17/h4-5,7,9-10H,1-3,6,8,11-16H2,(H,23,30).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrazolidine-1-carbothioamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrazolidine-1-carbothioamide has a molecular weight of 428.56 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrazolidine-1-carbothioamide is sourced from PubChem (CID 3832368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).