[1-[3-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-thiophen-3-ylphenyl)carbamate

C27H30ClN3O5S — CID 66811022

IUPAC[1-[3-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-thiophen-3-ylphenyl)carbamate
SMILESCOc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccsc3)CC2)c(Cl)cc1CO
InChIInChI=1S/C27H30ClN3O5S/c1-35-25-15-24(22(28)14-19(25)16-32)29-26(33)8-12-31-10-6-20(7-11-31)36-27(34)30-23-5-3-2-4-21(23)18-9-13-37-17-18/h2-5,9,13-15,17,20,32H,6-8,10-12,16H2,1H3,(H,29,33)(H,30,34)
InChIKeyZUEYZXGFOBSZGF-UHFFFAOYSA-N
MW544.07 g/mol
LogP5.61
Rot. Bonds9

About [1-[3-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-thiophen-3-ylphenyl)carbamate

[1-[3-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-thiophen-3-ylphenyl)carbamate (PubChem CID 66811022) has the molecular formula C27H30ClN3O5S and a molecular weight of 544.07 g/mol. Its IUPAC name is [1-[3-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-thiophen-3-ylphenyl)carbamate.

Molecular Properties

Compound Name[1-[3-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-thiophen-3-ylphenyl)carbamate
PubChem CID66811022
Molecular FormulaC27H30ClN3O5S
Molecular Weight544.07 g/mol
Exact Mass543.16
IUPAC Name[1-[3-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-thiophen-3-ylphenyl)carbamate
SMILESCOc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccsc3)CC2)c(Cl)cc1CO
InChIInChI=1S/C27H30ClN3O5S/c1-35-25-15-24(22(28)14-19(25)16-32)29-26(33)8-12-31-10-6-20(7-11-31)36-27(34)30-23-5-3-2-4-21(23)18-9-13-37-17-18/h2-5,9,13-15,17,20,32H,6-8,10-12,16H2,1H3,(H,29,33)(H,30,34)
InChIKeyZUEYZXGFOBSZGF-UHFFFAOYSA-N
XLogP5.61
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.07
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[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-[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
methyl 2-[4-[4-[4-[(2-thiophen-3-ylphenyl)carbamoyloxy]piperidin-1-yl]butyl]phenyl]acetate
CID 91290302
[1-[8-(1,3-dioxolan-2-yl)octyl]piperidin-4-yl] N-(2-thiophen-3-ylphenyl)carbamate
CID 66811358
methyl 3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoate
CID 57459436
[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-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate
CID 130196513
[1-[3-[[5-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 90909282
[1-(9-hydroxynonyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624951
[1-[(2-chlorophenyl)methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 10645832
(1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane
CID 158840532
[1-[8-(1,3-dioxoisoindol-2-yl)octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 59838143

Frequently Asked Questions

What is the IUPAC name of [1-[3-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-thiophen-3-ylphenyl)carbamate?
The IUPAC name of [1-[3-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-thiophen-3-ylphenyl)carbamate (CID 66811022) is [1-[3-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-thiophen-3-ylphenyl)carbamate.
What is the SMILES notation for [1-[3-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-thiophen-3-ylphenyl)carbamate?
The canonical SMILES for [1-[3-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-thiophen-3-ylphenyl)carbamate is COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccsc3)CC2)c(Cl)cc1CO.
What is the InChIKey of [1-[3-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-thiophen-3-ylphenyl)carbamate?
The InChIKey is ZUEYZXGFOBSZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O5S/c1-35-25-15-24(22(28)14-19(25)16-32)29-26(33)8-12-31-10-6-20(7-11-31)36-27(34)30-23-5-3-2-4-21(23)18-9-13-37-17-18/h2-5,9,13-15,17,20,32H,6-8,10-12,16H2,1H3,(H,29,33)(H,30,34).
What are the key properties of [1-[3-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-thiophen-3-ylphenyl)carbamate?
[1-[3-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-thiophen-3-ylphenyl)carbamate has a molecular weight of 544.07 g/mol, XLogP of 5.61, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-thiophen-3-ylphenyl)carbamate is sourced from PubChem (CID 66811022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).