N-[4-(4-chloroanilino)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide

C28H35ClN4O6S — CID 69441450

IUPACN-[4-(4-chloroanilino)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide
SMILESO=C(CC(COCCN1CCS(=O)(=O)CC1)NC(=O)c1ccc(N2CCCCC2=O)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C28H35ClN4O6S/c29-22-6-8-23(9-7-22)30-26(34)19-24(20-39-16-13-32-14-17-40(37,38)18-15-32)31-28(36)21-4-10-25(11-5-21)33-12-2-1-3-27(33)35/h4-11,24H,1-3,12-20H2,(H,30,34)(H,31,36)
InChIKeyPKQCAJALDMEBCU-UHFFFAOYSA-N
MW591.13 g/mol
LogP2.73
Rot. Bonds11

About N-[4-(4-chloroanilino)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide

N-[4-(4-chloroanilino)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide (PubChem CID 69441450) has the molecular formula C28H35ClN4O6S and a molecular weight of 591.13 g/mol. Its IUPAC name is N-[4-(4-chloroanilino)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[4-(4-chloroanilino)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide
PubChem CID69441450
Molecular FormulaC28H35ClN4O6S
Molecular Weight591.13 g/mol
Exact Mass590.20
IUPAC NameN-[4-(4-chloroanilino)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide
SMILESO=C(CC(COCCN1CCS(=O)(=O)CC1)NC(=O)c1ccc(N2CCCCC2=O)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C28H35ClN4O6S/c29-22-6-8-23(9-7-22)30-26(34)19-24(20-39-16-13-32-14-17-40(37,38)18-15-32)31-28(36)21-4-10-25(11-5-21)33-12-2-1-3-27(33)35/h4-11,24H,1-3,12-20H2,(H,30,34)(H,31,36)
InChIKeyPKQCAJALDMEBCU-UHFFFAOYSA-N
XLogP2.73
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.13
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide
CID 69441451
N-[4-(4-chloroanilino)-1-(2-morpholin-4-ylethoxy)-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide
CID 69440917
N-[4-(4-chloroanilino)-4-oxo-1-phenylbutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide
CID 69441854
N-(4-chlorophenyl)-4-(2-oxopiperidin-1-yl)benzamide
CID 36678322
5-chloro-N-[2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]-3-[2-(2-oxopiperidin-1-yl)ethoxy]propyl]thiophene-2-carboxamide
CID 69438796
N-[4-[(5-chloro-2-pyridinyl)amino]-1-morpholin-4-yl-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide
CID 10255405
5-chloro-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl-methylamino]-3-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]propan-2-yl]thiophene-2-carboxamide
CID 69443354
2-ethoxy-N-[4-(2-oxopiperidin-1-yl)phenyl]acetamide
CID 7687285
N-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl-methylamino]-4-oxobutan-2-yl]-4-(2-oxo-1-pyridinyl)benzamide
CID 69439420
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952921
4-(2-oxopyrrolidin-1-yl)-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide
CID 55657710
N'-[2-(4-chlorophenyl)acetyl]-4-(2-oxopyrrolidin-1-yl)benzohydrazide
CID 26657735

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloroanilino)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide?
The IUPAC name of N-[4-(4-chloroanilino)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide (CID 69441450) is N-[4-(4-chloroanilino)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide.
What is the SMILES notation for N-[4-(4-chloroanilino)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide?
The canonical SMILES for N-[4-(4-chloroanilino)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide is O=C(CC(COCCN1CCS(=O)(=O)CC1)NC(=O)c1ccc(N2CCCCC2=O)cc1)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[4-(4-chloroanilino)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide?
The InChIKey is PKQCAJALDMEBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O6S/c29-22-6-8-23(9-7-22)30-26(34)19-24(20-39-16-13-32-14-17-40(37,38)18-15-32)31-28(36)21-4-10-25(11-5-21)33-12-2-1-3-27(33)35/h4-11,24H,1-3,12-20H2,(H,30,34)(H,31,36).
What are the key properties of N-[4-(4-chloroanilino)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide?
N-[4-(4-chloroanilino)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide has a molecular weight of 591.13 g/mol, XLogP of 2.73, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloroanilino)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide is sourced from PubChem (CID 69441450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).