[1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate

C26H27ClN4O5S — CID 130196513

IUPAC[1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate
SMILESCOc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ncsc3-c3ccccc3)CC2)c(Cl)cc1C=O
InChIInChI=1S/C26H27ClN4O5S/c1-35-22-14-21(20(27)13-18(22)15-32)29-23(33)9-12-31-10-7-19(8-11-31)36-26(34)30-25-24(37-16-28-25)17-5-3-2-4-6-17/h2-6,13-16,19H,7-12H2,1H3,(H,29,33)(H,30,34)
InChIKeyNEUSYKDDJLCMIG-UHFFFAOYSA-N
MW543.05 g/mol
LogP5.33
Rot. Bonds9

About [1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate

[1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate (PubChem CID 130196513) has the molecular formula C26H27ClN4O5S and a molecular weight of 543.05 g/mol. Its IUPAC name is [1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate.

Molecular Properties

Compound Name[1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate
PubChem CID130196513
Molecular FormulaC26H27ClN4O5S
Molecular Weight543.05 g/mol
Exact Mass542.14
IUPAC Name[1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate
SMILESCOc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ncsc3-c3ccccc3)CC2)c(Cl)cc1C=O
InChIInChI=1S/C26H27ClN4O5S/c1-35-22-14-21(20(27)13-18(22)15-32)29-23(33)9-12-31-10-7-19(8-11-31)36-26(34)30-25-24(37-16-28-25)17-5-3-2-4-6-17/h2-6,13-16,19H,7-12H2,1H3,(H,29,33)(H,30,34)
InChIKeyNEUSYKDDJLCMIG-UHFFFAOYSA-N
XLogP5.33
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.05
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] carbamate
CID 130196623
bis((Z)-but-2-ene);[1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate
CID 145343448
[1-[3-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-thiophen-3-ylphenyl)carbamate
CID 66811022
[1-[3-[4-[[[(2R)-2-(3-amino-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]-2-chloro-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 145184917
[1-[3-[[5-[4-(1,3-dioxolan-2-yl)anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate
CID 130196551
[1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(4-phenylthiophen-3-yl)carbamate
CID 130196472
[1-[3-(5-formyl-6-methoxy-2,3-dihydroindol-1-yl)-3-oxopropyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate
CID 122596864
[1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 122698079
N-(2-chlorophenyl)-3-[4-(2-ethoxyphenoxy)piperidin-1-yl]propanamide
CID 47532727
N-(2-chloro-4-formyl-5-methoxyphenyl)propanamide
CID 87134854
5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-(2-chloro-4-formyl-5-methoxyphenyl)pentanamide
CID 129054897
methyl 3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoate
CID 57459436

Frequently Asked Questions

What is the IUPAC name of [1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate?
The IUPAC name of [1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate (CID 130196513) is [1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate.
What is the SMILES notation for [1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate?
The canonical SMILES for [1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate is COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ncsc3-c3ccccc3)CC2)c(Cl)cc1C=O.
What is the InChIKey of [1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate?
The InChIKey is NEUSYKDDJLCMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O5S/c1-35-22-14-21(20(27)13-18(22)15-32)29-23(33)9-12-31-10-7-19(8-11-31)36-26(34)30-25-24(37-16-28-25)17-5-3-2-4-6-17/h2-6,13-16,19H,7-12H2,1H3,(H,29,33)(H,30,34).
What are the key properties of [1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate?
[1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate has a molecular weight of 543.05 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate is sourced from PubChem (CID 130196513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).