(3S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(furan-3-carbonyl)piperidine-3-carboxamide

C20H22BrN3O4 — CID 39991156

IUPAC(3S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(furan-3-carbonyl)piperidine-3-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)[C@H]1CCCN(C(=O)c2ccoc2)C1
InChIInChI=1S/C20H22BrN3O4/c1-13-9-16(21)4-5-17(13)23-18(25)10-22-19(26)14-3-2-7-24(11-14)20(27)15-6-8-28-12-15/h4-6,8-9,12,14H,2-3,7,10-11H2,1H3,(H,22,26)(H,23,25)/t14-/m0/s1
InChIKeyGRMSYHHWYBBLCF-AWEZNQCLSA-N
MW448.32 g/mol
LogP2.96
Rot. Bonds5

About (3S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(furan-3-carbonyl)piperidine-3-carboxamide

(3S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(furan-3-carbonyl)piperidine-3-carboxamide (PubChem CID 39991156) has the molecular formula C20H22BrN3O4 and a molecular weight of 448.32 g/mol. Its IUPAC name is (3S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(furan-3-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(furan-3-carbonyl)piperidine-3-carboxamide
PubChem CID39991156
Molecular FormulaC20H22BrN3O4
Molecular Weight448.32 g/mol
Exact Mass447.08
IUPAC Name(3S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(furan-3-carbonyl)piperidine-3-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)[C@H]1CCCN(C(=O)c2ccoc2)C1
InChIInChI=1S/C20H22BrN3O4/c1-13-9-16(21)4-5-17(13)23-18(25)10-22-19(26)14-3-2-7-24(11-14)20(27)15-6-8-28-12-15/h4-6,8-9,12,14H,2-3,7,10-11H2,1H3,(H,22,26)(H,23,25)/t14-/m0/s1
InChIKeyGRMSYHHWYBBLCF-AWEZNQCLSA-N
XLogP2.96
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-bromo-4-methylphenyl)-1-(furan-3-carbonyl)piperidine-3-carboxamide
CID 42948198
(3S)-N-ethyl-1-(furan-3-carbonyl)piperidine-3-carboxamide
CID 30830527
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]cyclopropanecarboxamide
CID 27781440
1-acetyl-N-(4-bromo-2-methylphenyl)piperidine-3-carboxamide
CID 110686178
(3R)-1-(furan-3-carbonyl)-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
CID 30804053
N-(2,4-difluorophenyl)-1-(furan-3-carbonyl)piperidine-3-carboxamide
CID 46569045
1-(furan-3-carbonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 46577074
methyl 4-[[1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]benzoate
CID 46568061
N-(3,5-dichlorophenyl)-1-(furan-3-carbonyl)piperidine-3-carboxamide
CID 42948171
methyl (3S)-1-(furan-3-carbonyl)piperidine-3-carboxylate
CID 78919632
3-amino-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]cyclopentane-1-carboxamide
CID 119685455
(3R)-N-[[4-(carbamoylamino)phenyl]methyl]-1-(furan-3-carbonyl)piperidine-3-carboxamide
CID 51725834

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(furan-3-carbonyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(furan-3-carbonyl)piperidine-3-carboxamide (CID 39991156) is (3S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(furan-3-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(furan-3-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(furan-3-carbonyl)piperidine-3-carboxamide is Cc1cc(Br)ccc1NC(=O)CNC(=O)[C@H]1CCCN(C(=O)c2ccoc2)C1.
What is the InChIKey of (3S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(furan-3-carbonyl)piperidine-3-carboxamide?
The InChIKey is GRMSYHHWYBBLCF-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22BrN3O4/c1-13-9-16(21)4-5-17(13)23-18(25)10-22-19(26)14-3-2-7-24(11-14)20(27)15-6-8-28-12-15/h4-6,8-9,12,14H,2-3,7,10-11H2,1H3,(H,22,26)(H,23,25)/t14-/m0/s1.
What are the key properties of (3S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(furan-3-carbonyl)piperidine-3-carboxamide?
(3S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(furan-3-carbonyl)piperidine-3-carboxamide has a molecular weight of 448.32 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(furan-3-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 39991156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).