N-(3-methylsulfanylphenyl)-4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazine-1-carboxamide

C17H24N4O2S — CID 56814992

IUPACN-(3-methylsulfanylphenyl)-4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazine-1-carboxamide
SMILESC=CCNC(=O)CN1CCN(C(=O)Nc2cccc(SC)c2)CC1
InChIInChI=1S/C17H24N4O2S/c1-3-7-18-16(22)13-20-8-10-21(11-9-20)17(23)19-14-5-4-6-15(12-14)24-2/h3-6,12H,1,7-11,13H2,2H3,(H,18,22)(H,19,23)
InChIKeyOYXMTSGECYDVIN-UHFFFAOYSA-N
MW348.47 g/mol
LogP1.86
Rot. Bonds6

About N-(3-methylsulfanylphenyl)-4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazine-1-carboxamide

N-(3-methylsulfanylphenyl)-4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazine-1-carboxamide (PubChem CID 56814992) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazine-1-carboxamide
PubChem CID56814992
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC NameN-(3-methylsulfanylphenyl)-4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazine-1-carboxamide
SMILESC=CCNC(=O)CN1CCN(C(=O)Nc2cccc(SC)c2)CC1
InChIInChI=1S/C17H24N4O2S/c1-3-7-18-16(22)13-20-8-10-21(11-9-20)17(23)19-14-5-4-6-15(12-14)24-2/h3-6,12H,1,7-11,13H2,2H3,(H,18,22)(H,19,23)
InChIKeyOYXMTSGECYDVIN-UHFFFAOYSA-N
XLogP1.86
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzoylpiperazin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 9223624
4-[2-(3-fluoroanilino)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 17397265
4-methyl-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 63123386
N-(3-acetylphenyl)-4-prop-2-enylpiperazine-1-carboxamide
CID 113103601
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 60503003
4-[(2,5-dimethoxyphenyl)methyl]-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide
CID 17087524
4-[(5-chloro-2-methoxyphenyl)methyl]-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide
CID 17148903
N-phenyl-4-prop-2-enylpiperazine-1-carboxamide
CID 23822231
2-(2-methylmorpholin-4-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 17486154
2-[4-[(3-methylsulfanylphenyl)carbamoylamino]piperidin-1-yl]-N-propylacetamide
CID 86986489
2-[4-(2-aminoacetyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 54869753
N-(3-methylsulfanylphenyl)-3-pyrrolidin-1-ylazetidine-1-carboxamide
CID 23139938

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazine-1-carboxamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazine-1-carboxamide (CID 56814992) is N-(3-methylsulfanylphenyl)-4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazine-1-carboxamide is C=CCNC(=O)CN1CCN(C(=O)Nc2cccc(SC)c2)CC1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazine-1-carboxamide?
The InChIKey is OYXMTSGECYDVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-3-7-18-16(22)13-20-8-10-21(11-9-20)17(23)19-14-5-4-6-15(12-14)24-2/h3-6,12H,1,7-11,13H2,2H3,(H,18,22)(H,19,23).
What are the key properties of N-(3-methylsulfanylphenyl)-4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazine-1-carboxamide?
N-(3-methylsulfanylphenyl)-4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazine-1-carboxamide has a molecular weight of 348.47 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 56814992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).