5-bromo-N-[4-(4-morpholin-4-ium-4-ylpiperidine-1-carbonyl)phenyl]furan-2-carboxamide

C21H25BrN3O4+ — CID 146674490

IUPAC5-bromo-N-[4-(4-morpholin-4-ium-4-ylpiperidine-1-carbonyl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCC([NH+]3CCOCC3)CC2)cc1)c1ccc(Br)o1
InChIInChI=1S/C21H24BrN3O4/c22-19-6-5-18(29-19)20(26)23-16-3-1-15(2-4-16)21(27)25-9-7-17(8-10-25)24-11-13-28-14-12-24/h1-6,17H,7-14H2,(H,23,26)/p+1
InChIKeyCUPHOWNUIFOMAS-UHFFFAOYSA-O
MW463.35 g/mol
LogP1.81
Rot. Bonds4

About 5-bromo-N-[4-(4-morpholin-4-ium-4-ylpiperidine-1-carbonyl)phenyl]furan-2-carboxamide

5-bromo-N-[4-(4-morpholin-4-ium-4-ylpiperidine-1-carbonyl)phenyl]furan-2-carboxamide (PubChem CID 146674490) has the molecular formula C21H25BrN3O4+ and a molecular weight of 463.35 g/mol. Its IUPAC name is 5-bromo-N-[4-(4-morpholin-4-ium-4-ylpiperidine-1-carbonyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-(4-morpholin-4-ium-4-ylpiperidine-1-carbonyl)phenyl]furan-2-carboxamide
PubChem CID146674490
Molecular FormulaC21H25BrN3O4+
Molecular Weight463.35 g/mol
Exact Mass462.10
IUPAC Name5-bromo-N-[4-(4-morpholin-4-ium-4-ylpiperidine-1-carbonyl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCC([NH+]3CCOCC3)CC2)cc1)c1ccc(Br)o1
InChIInChI=1S/C21H24BrN3O4/c22-19-6-5-18(29-19)20(26)23-16-3-1-15(2-4-16)21(27)25-9-7-17(8-10-25)24-11-13-28-14-12-24/h1-6,17H,7-14H2,(H,23,26)/p+1
InChIKeyCUPHOWNUIFOMAS-UHFFFAOYSA-O
XLogP1.81
TPSA76.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.35
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(azepane-1-carbonyl)phenyl]-5-bromofuran-2-carboxamide
CID 17199012
N-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]-5-bromofuran-2-carboxamide;hydrochloride
CID 119409958
1-[4-[(5-chlorofuran-2-carbonyl)amino]benzoyl]piperidine-4-carboxylic acid
CID 119955465
5-bromo-N-[4-(cyclopropylcarbamoyl)phenyl]furan-2-carboxamide
CID 51299744
5-bromo-N-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide
CID 112834519
5-bromo-N-[3-(4-cyanopiperidine-1-carbonyl)phenyl]furan-2-carboxamide
CID 49061820
5-bromo-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]furan-2-carboxamide
CID 108551736
5-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17128006
5-bromo-N-[3-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]furan-2-carboxamide
CID 55775222
5-bromo-N-(4-hydroxyphenyl)furan-2-carboxamide
CID 973213
cyclohexyl 4-[(5-bromofuran-2-carbonyl)amino]benzoate
CID 1407181
5-bromo-N-[3-(thiomorpholine-4-carbonyl)phenyl]furan-2-carboxamide
CID 55868816

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(4-morpholin-4-ium-4-ylpiperidine-1-carbonyl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-(4-morpholin-4-ium-4-ylpiperidine-1-carbonyl)phenyl]furan-2-carboxamide (CID 146674490) is 5-bromo-N-[4-(4-morpholin-4-ium-4-ylpiperidine-1-carbonyl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-(4-morpholin-4-ium-4-ylpiperidine-1-carbonyl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-(4-morpholin-4-ium-4-ylpiperidine-1-carbonyl)phenyl]furan-2-carboxamide is O=C(Nc1ccc(C(=O)N2CCC([NH+]3CCOCC3)CC2)cc1)c1ccc(Br)o1.
What is the InChIKey of 5-bromo-N-[4-(4-morpholin-4-ium-4-ylpiperidine-1-carbonyl)phenyl]furan-2-carboxamide?
The InChIKey is CUPHOWNUIFOMAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24BrN3O4/c22-19-6-5-18(29-19)20(26)23-16-3-1-15(2-4-16)21(27)25-9-7-17(8-10-25)24-11-13-28-14-12-24/h1-6,17H,7-14H2,(H,23,26)/p+1.
What are the key properties of 5-bromo-N-[4-(4-morpholin-4-ium-4-ylpiperidine-1-carbonyl)phenyl]furan-2-carboxamide?
5-bromo-N-[4-(4-morpholin-4-ium-4-ylpiperidine-1-carbonyl)phenyl]furan-2-carboxamide has a molecular weight of 463.35 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(4-morpholin-4-ium-4-ylpiperidine-1-carbonyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 146674490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).