(E)-N-[4-[1-(5-chloro-2-ethoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]-2-methyl-3-(5-methylfuran-2-yl)prop-2-enamide

C28H30ClN3O4 — CID 171678230

IUPAC(E)-N-[4-[1-(5-chloro-2-ethoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]-2-methyl-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCCOc1ncc(Cl)cc1C(=O)N1CCC(c2ccc(NC(=O)/C(C)=C/c3ccc(C)o3)cc2)CC1
InChIInChI=1S/C28H30ClN3O4/c1-4-35-27-25(16-22(29)17-30-27)28(34)32-13-11-21(12-14-32)20-6-8-23(9-7-20)31-26(33)18(2)15-24-10-5-19(3)36-24/h5-10,15-17,21H,4,11-14H2,1-3H3,(H,31,33)/b18-15+
InChIKeyJXAINTTZVSUWGC-OBGWFSINSA-N
MW508.02 g/mol
LogP6.10
Rot. Bonds7

About (E)-N-[4-[1-(5-chloro-2-ethoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]-2-methyl-3-(5-methylfuran-2-yl)prop-2-enamide

(E)-N-[4-[1-(5-chloro-2-ethoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]-2-methyl-3-(5-methylfuran-2-yl)prop-2-enamide (PubChem CID 171678230) has the molecular formula C28H30ClN3O4 and a molecular weight of 508.02 g/mol. Its IUPAC name is (E)-N-[4-[1-(5-chloro-2-ethoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]-2-methyl-3-(5-methylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[1-(5-chloro-2-ethoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]-2-methyl-3-(5-methylfuran-2-yl)prop-2-enamide
PubChem CID171678230
Molecular FormulaC28H30ClN3O4
Molecular Weight508.02 g/mol
Exact Mass507.19
IUPAC Name(E)-N-[4-[1-(5-chloro-2-ethoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]-2-methyl-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCCOc1ncc(Cl)cc1C(=O)N1CCC(c2ccc(NC(=O)/C(C)=C/c3ccc(C)o3)cc2)CC1
InChIInChI=1S/C28H30ClN3O4/c1-4-35-27-25(16-22(29)17-30-27)28(34)32-13-11-21(12-14-32)20-6-8-23(9-7-20)31-26(33)18(2)15-24-10-5-19(3)36-24/h5-10,15-17,21H,4,11-14H2,1-3H3,(H,31,33)/b18-15+
InChIKeyJXAINTTZVSUWGC-OBGWFSINSA-N
XLogP6.10
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[4-[1-[4-(1,3-dioxoisoindol-2-yl)benzoyl]piperidin-4-yl]phenyl]-2-methyl-3-(5-methylfuran-2-yl)prop-2-enamide
CID 171698576
2-(4-ethoxy-3-methoxyphenyl)-N-[4-[1-[(E)-2-methyl-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]phenyl]acetamide
CID 171685191
4-chloro-N-[4-[1-(3,5-dimethoxy-4-methylbenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 171685466
N-[4-[1-(3-ethoxy-2,4,5-trifluorobenzoyl)piperidin-4-yl]phenyl]-2-(4-methylpyrazol-1-yl)propanamide
CID 171683666
ethyl 4-[[4-[1-(quinazoline-6-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate
CID 171684166
N-[4-[1-(3,5-dimethoxy-4-methylbenzoyl)piperidin-4-yl]phenyl]-4-methylpyrazolo[1,5-a]pyridine-3-carboxamide
CID 171684341
4-(cyclopropylmethoxy)-N-[4-[1-(5-fluoro-6-methoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]benzamide
CID 171684282
2-chloro-N-[4-[1-[2-(dimethylamino)-1,3-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-6,7-difluoroquinoline-3-carboxamide
CID 171685262
3-(2-chlorophenyl)-N-[4-[1-[2-(dimethylamino)-1,3-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-1H-pyrazole-5-carboxamide
CID 171683737
[6-chloro-4-(3-fluoroanilino)-5-methyl-3-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412730
N-[4-[1-(2,4-dichloro-3-methylbenzoyl)piperidin-4-yl]phenyl]-4-(2-methylimidazol-1-yl)butanamide
CID 171681156
N-[4-[1-(3-acetamidobenzoyl)piperidin-4-yl]phenyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 171685515

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[1-(5-chloro-2-ethoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]-2-methyl-3-(5-methylfuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[1-(5-chloro-2-ethoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]-2-methyl-3-(5-methylfuran-2-yl)prop-2-enamide (CID 171678230) is (E)-N-[4-[1-(5-chloro-2-ethoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]-2-methyl-3-(5-methylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[1-(5-chloro-2-ethoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]-2-methyl-3-(5-methylfuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[1-(5-chloro-2-ethoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]-2-methyl-3-(5-methylfuran-2-yl)prop-2-enamide is CCOc1ncc(Cl)cc1C(=O)N1CCC(c2ccc(NC(=O)/C(C)=C/c3ccc(C)o3)cc2)CC1.
What is the InChIKey of (E)-N-[4-[1-(5-chloro-2-ethoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]-2-methyl-3-(5-methylfuran-2-yl)prop-2-enamide?
The InChIKey is JXAINTTZVSUWGC-OBGWFSINSA-N. The full InChI is InChI=1S/C28H30ClN3O4/c1-4-35-27-25(16-22(29)17-30-27)28(34)32-13-11-21(12-14-32)20-6-8-23(9-7-20)31-26(33)18(2)15-24-10-5-19(3)36-24/h5-10,15-17,21H,4,11-14H2,1-3H3,(H,31,33)/b18-15+.
What are the key properties of (E)-N-[4-[1-(5-chloro-2-ethoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]-2-methyl-3-(5-methylfuran-2-yl)prop-2-enamide?
(E)-N-[4-[1-(5-chloro-2-ethoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]-2-methyl-3-(5-methylfuran-2-yl)prop-2-enamide has a molecular weight of 508.02 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[1-(5-chloro-2-ethoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]-2-methyl-3-(5-methylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 171678230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).