2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide

C25H36N4O4S — CID 55460390

IUPAC2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C(=O)N1CCN(C(=O)c2ccccc2SCC(=O)NCC2CCCCC2)CC1
InChIInChI=1S/C25H36N4O4S/c1-18(2)27-23(31)25(33)29-14-12-28(13-15-29)24(32)20-10-6-7-11-21(20)34-17-22(30)26-16-19-8-4-3-5-9-19/h6-7,10-11,18-19H,3-5,8-9,12-17H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyNLZGRIKSWYQANW-UHFFFAOYSA-N
MW488.65 g/mol
LogP2.28
Rot. Bonds7

About 2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide

2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide (PubChem CID 55460390) has the molecular formula C25H36N4O4S and a molecular weight of 488.65 g/mol. Its IUPAC name is 2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
PubChem CID55460390
Molecular FormulaC25H36N4O4S
Molecular Weight488.65 g/mol
Exact Mass488.25
IUPAC Name2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C(=O)N1CCN(C(=O)c2ccccc2SCC(=O)NCC2CCCCC2)CC1
InChIInChI=1S/C25H36N4O4S/c1-18(2)27-23(31)25(33)29-14-12-28(13-15-29)24(32)20-10-6-7-11-21(20)34-17-22(30)26-16-19-8-4-3-5-9-19/h6-7,10-11,18-19H,3-5,8-9,12-17H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyNLZGRIKSWYQANW-UHFFFAOYSA-N
XLogP2.28
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
CID 55800356
N-(cyclohexylmethyl)-2-[2-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]sulfanylacetamide
CID 55922509
N-(cyclohexylmethyl)-2-[2-(1,4-diazepane-1-carbonyl)phenyl]sulfanylacetamide
CID 119417722
2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-propan-2-ylacetamide
CID 7779316
2-[2-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide
CID 119622094
N-(cyclohexylmethyl)-2-[2-[(3-methylbutanoylamino)carbamoyl]phenyl]sulfanylacetamide
CID 18164498
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 55887919
2-[2-[[(2-chlorobenzoyl)amino]carbamoyl]phenyl]sulfanyl-N-(cyclohexylmethyl)acetamide
CID 55333923
2-[4-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55460888
N-(2-aminoethyl)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide
CID 119384780
4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]butanoic acid
CID 119170730
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-(2-methylcyclohexyl)benzamide
CID 112793176

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide (CID 55460390) is 2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide is CC(C)NC(=O)C(=O)N1CCN(C(=O)c2ccccc2SCC(=O)NCC2CCCCC2)CC1.
What is the InChIKey of 2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide?
The InChIKey is NLZGRIKSWYQANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O4S/c1-18(2)27-23(31)25(33)29-14-12-28(13-15-29)24(32)20-10-6-7-11-21(20)34-17-22(30)26-16-19-8-4-3-5-9-19/h6-7,10-11,18-19H,3-5,8-9,12-17H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of 2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide?
2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide has a molecular weight of 488.65 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide is sourced from PubChem (CID 55460390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).