5-chloro-4-cyclopropyl-2-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]benzonitrile

C23H27ClN4O2 — CID 140721347

IUPAC5-chloro-4-cyclopropyl-2-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]benzonitrile
SMILESC=CC(=O)N1CC(N2CCN(C(=O)CCc3cc(C4CC4)c(Cl)cc3C#N)CC2)C1
InChIInChI=1S/C23H27ClN4O2/c1-2-22(29)28-14-19(15-28)26-7-9-27(10-8-26)23(30)6-5-17-11-20(16-3-4-16)21(24)12-18(17)13-25/h2,11-12,16,19H,1,3-10,14-15H2
InChIKeyCREKRFNXALYZIM-UHFFFAOYSA-N
MW426.95 g/mol
LogP2.56
Rot. Bonds6

About 5-chloro-4-cyclopropyl-2-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]benzonitrile

5-chloro-4-cyclopropyl-2-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]benzonitrile (PubChem CID 140721347) has the molecular formula C23H27ClN4O2 and a molecular weight of 426.95 g/mol. Its IUPAC name is 5-chloro-4-cyclopropyl-2-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]benzonitrile.

Molecular Properties

Compound Name5-chloro-4-cyclopropyl-2-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]benzonitrile
PubChem CID140721347
Molecular FormulaC23H27ClN4O2
Molecular Weight426.95 g/mol
Exact Mass426.18
IUPAC Name5-chloro-4-cyclopropyl-2-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]benzonitrile
SMILESC=CC(=O)N1CC(N2CCN(C(=O)CCc3cc(C4CC4)c(Cl)cc3C#N)CC2)C1
InChIInChI=1S/C23H27ClN4O2/c1-2-22(29)28-14-19(15-28)26-7-9-27(10-8-26)23(30)6-5-17-11-20(16-3-4-16)21(24)12-18(17)13-25/h2,11-12,16,19H,1,3-10,14-15H2
InChIKeyCREKRFNXALYZIM-UHFFFAOYSA-N
XLogP2.56
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]-1,3-dihydrobenzimidazol-2-one
CID 160877357
3-(6-cyclopropyl-1H-benzimidazol-4-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one
CID 158225637
1-[3-[4-[2-[4,5-dichloro-2-(2,2,2-trifluoroethylamino)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 135341122
1-[3-[4-[2-(4-chloro-5-ethyl-2-methoxyphenyl)sulfanylacetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 123186870
1-[3-[4-[2-(4-chloro-2-hydroxy-5-methylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279885
1-[3-[5-[(4-chloro-5-cyclopropyl-2-hydroxyanilino)methyl]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]azetidin-1-yl]prop-2-en-1-one
CID 137497921
1-[3-[4-[2-[4-chloro-2-hydroxy-5-(2,2,2-trifluoroethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 90460824
3-(6-chloro-1H-benzimidazol-4-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one;3-(6-chloro-2H-benzotriazol-4-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one;3-(5-chloro-1H-indazol-7-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one;3-(5-chloro-1H-indol-7-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one;3-(6-cyclopropyl-1H-benzimidazol-4-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one;3-(6-cyclopropyl-2H-benzotriazol-4-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one;3-(5-cyclopropyl-1H-indazol-7-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one;3-(5-cyclopropyl-1H-indol-7-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one
CID 158225635
N-[1-[1-[2-(4-chloro-5-cyclopropyl-2-hydroxyanilino)acetyl]azetidin-3-yl]azetidin-3-yl]prop-2-enamide
CID 86278958
1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279165
(2R)-2-(4-chloro-5-ethyl-2-hydroxyanilino)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one
CID 86279231
(2S)-2-(4-chloro-5-ethyl-2-hydroxyanilino)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one
CID 86279230

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-cyclopropyl-2-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]benzonitrile?
The IUPAC name of 5-chloro-4-cyclopropyl-2-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]benzonitrile (CID 140721347) is 5-chloro-4-cyclopropyl-2-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]benzonitrile.
What is the SMILES notation for 5-chloro-4-cyclopropyl-2-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]benzonitrile?
The canonical SMILES for 5-chloro-4-cyclopropyl-2-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]benzonitrile is C=CC(=O)N1CC(N2CCN(C(=O)CCc3cc(C4CC4)c(Cl)cc3C#N)CC2)C1.
What is the InChIKey of 5-chloro-4-cyclopropyl-2-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]benzonitrile?
The InChIKey is CREKRFNXALYZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2/c1-2-22(29)28-14-19(15-28)26-7-9-27(10-8-26)23(30)6-5-17-11-20(16-3-4-16)21(24)12-18(17)13-25/h2,11-12,16,19H,1,3-10,14-15H2.
What are the key properties of 5-chloro-4-cyclopropyl-2-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]benzonitrile?
5-chloro-4-cyclopropyl-2-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]benzonitrile has a molecular weight of 426.95 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-cyclopropyl-2-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]benzonitrile is sourced from PubChem (CID 140721347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).