(E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one

C19H23N5O4 — CID 10905118

IUPAC(E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
SMILESCC(C)Nc1cccnc1N1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C19H23N5O4/c1-14(2)21-16-4-3-9-20-19(16)23-12-10-22(11-13-23)17(25)7-5-15-6-8-18(28-15)24(26)27/h3-9,14,21H,10-13H2,1-2H3/b7-5+
InChIKeyCDKBBMYMBUKSBV-FNORWQNLSA-N
MW385.42 g/mol
LogP2.77
Rot. Bonds6

About (E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 10905118) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is (E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID10905118
Molecular FormulaC19H23N5O4
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC Name(E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
SMILESCC(C)Nc1cccnc1N1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C19H23N5O4/c1-14(2)21-16-4-3-9-20-19(16)23-12-10-22(11-13-23)17(25)7-5-15-6-8-18(28-15)24(26)27/h3-9,14,21H,10-13H2,1-2H3/b7-5+
InChIKeyCDKBBMYMBUKSBV-FNORWQNLSA-N
XLogP2.77
TPSA104.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 5356520
(E)-3-(5-nitrofuran-2-yl)-1-piperazin-1-ylprop-2-en-1-one
CID 70591698
[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]-pyridin-2-ylmethanone;hydrochloride
CID 142680752
(6-nitro-1H-indol-2-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
CID 67693961
(5-nitro-1H-indol-3-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
CID 57034003
(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 19331506
3-(5-methylfuran-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 3839814
[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 57280065
methyl (2R)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]thiomorpholine-2-carboxylate
CID 9084195
(E)-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 9084372
N-(1-hydroxy-3-methylbutan-2-yl)-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide
CID 67670015
[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]-[4-[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]phenyl]methanone
CID 142634494

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one (CID 10905118) is (E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one is CC(C)Nc1cccnc1N1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)CC1.
What is the InChIKey of (E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is CDKBBMYMBUKSBV-FNORWQNLSA-N. The full InChI is InChI=1S/C19H23N5O4/c1-14(2)21-16-4-3-9-20-19(16)23-12-10-22(11-13-23)17(25)7-5-15-6-8-18(28-15)24(26)27/h3-9,14,21H,10-13H2,1-2H3/b7-5+.
What are the key properties of (E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 385.42 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 10905118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).