2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide

C25H34N4O4S — CID 55800356

IUPAC2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
SMILESO=C(CSc1ccccc1C(=O)N1CCN(C(=O)C(=O)NC2CC2)CC1)NCC1CCCCC1
InChIInChI=1S/C25H34N4O4S/c30-22(26-16-18-6-2-1-3-7-18)17-34-21-9-5-4-8-20(21)24(32)28-12-14-29(15-13-28)25(33)23(31)27-19-10-11-19/h4-5,8-9,18-19H,1-3,6-7,10-17H2,(H,26,30)(H,27,31)
InChIKeySGXLDJVVIFGTRF-UHFFFAOYSA-N
MW486.64 g/mol
LogP2.04
Rot. Bonds7

About 2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide

2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide (PubChem CID 55800356) has the molecular formula C25H34N4O4S and a molecular weight of 486.64 g/mol. Its IUPAC name is 2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
PubChem CID55800356
Molecular FormulaC25H34N4O4S
Molecular Weight486.64 g/mol
Exact Mass486.23
IUPAC Name2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
SMILESO=C(CSc1ccccc1C(=O)N1CCN(C(=O)C(=O)NC2CC2)CC1)NCC1CCCCC1
InChIInChI=1S/C25H34N4O4S/c30-22(26-16-18-6-2-1-3-7-18)17-34-21-9-5-4-8-20(21)24(32)28-12-14-29(15-13-28)25(33)23(31)27-19-10-11-19/h4-5,8-9,18-19H,1-3,6-7,10-17H2,(H,26,30)(H,27,31)
InChIKeySGXLDJVVIFGTRF-UHFFFAOYSA-N
XLogP2.04
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 52.04
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]-2-oxo-N-propan-2-ylacetamide
CID 55460390
N-(cyclohexylmethyl)-2-[2-(1,4-diazepane-1-carbonyl)phenyl]sulfanylacetamide
CID 119417722
N-(cyclohexylmethyl)-2-[2-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]sulfanylacetamide
CID 55922509
2-[2-[[(2-chlorobenzoyl)amino]carbamoyl]phenyl]sulfanyl-N-(cyclohexylmethyl)acetamide
CID 55333923
2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)phenyl]sulfanyl-N-cyclooctylacetamide
CID 86860207
N-(2-aminoethyl)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide
CID 119384780
4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]butanoic acid
CID 119170730
N-(cyclohexylmethyl)-2-[2-[(3-methylbutanoylamino)carbamoyl]phenyl]sulfanylacetamide
CID 18164498
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-(2-methylcyclohexyl)benzamide
CID 112793176
2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-cyclopentylbenzamide
CID 9214809
N-(cyclohexylmethyl)-2-[2-[(thiophene-2-carbonylamino)carbamoyl]phenyl]sulfanylacetamide
CID 18160095
2-[2-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide
CID 119622094

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide?
The IUPAC name of 2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide (CID 55800356) is 2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide.
What is the SMILES notation for 2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide?
The canonical SMILES for 2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide is O=C(CSc1ccccc1C(=O)N1CCN(C(=O)C(=O)NC2CC2)CC1)NCC1CCCCC1.
What is the InChIKey of 2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide?
The InChIKey is SGXLDJVVIFGTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4S/c30-22(26-16-18-6-2-1-3-7-18)17-34-21-9-5-4-8-20(21)24(32)28-12-14-29(15-13-28)25(33)23(31)27-19-10-11-19/h4-5,8-9,18-19H,1-3,6-7,10-17H2,(H,26,30)(H,27,31).
What are the key properties of 2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide?
2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide has a molecular weight of 486.64 g/mol, XLogP of 2.04, 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]-N-cyclopropyl-2-oxoacetamide is sourced from PubChem (CID 55800356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).