3-ethyl-4-oxo-N-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]phthalazine-1-carboxamide

C21H23N5O2S — CID 9462786

IUPAC3-ethyl-4-oxo-N-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]phthalazine-1-carboxamide
SMILESCCn1nc(C(=O)N/N=C\c2ccc(N3CCCCC3)s2)c2ccccc2c1=O
InChIInChI=1S/C21H23N5O2S/c1-2-26-21(28)17-9-5-4-8-16(17)19(24-26)20(27)23-22-14-15-10-11-18(29-15)25-12-6-3-7-13-25/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3,(H,23,27)/b22-14-
InChIKeySGGMLTLCFOCAQM-HMAPJEAMSA-N
MW409.52 g/mol
LogP3.23
Rot. Bonds5

About 3-ethyl-4-oxo-N-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]phthalazine-1-carboxamide

3-ethyl-4-oxo-N-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]phthalazine-1-carboxamide (PubChem CID 9462786) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 3-ethyl-4-oxo-N-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-ethyl-4-oxo-N-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]phthalazine-1-carboxamide
PubChem CID9462786
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name3-ethyl-4-oxo-N-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]phthalazine-1-carboxamide
SMILESCCn1nc(C(=O)N/N=C\c2ccc(N3CCCCC3)s2)c2ccccc2c1=O
InChIInChI=1S/C21H23N5O2S/c1-2-26-21(28)17-9-5-4-8-16(17)19(24-26)20(27)23-22-14-15-10-11-18(29-15)25-12-6-3-7-13-25/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3,(H,23,27)/b22-14-
InChIKeySGGMLTLCFOCAQM-HMAPJEAMSA-N
XLogP3.23
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9463029
3-ethyl-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide
CID 9462962
N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 135747828
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 4848661
N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 6218660
N-(1,3-dihydroinden-2-ylideneamino)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9463081
N-[(Z)-[4-(dipropylamino)phenyl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9259188
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 4852270
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 6218632
N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 135673619
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 135749646
4-[(Z)-[(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate
CID 9462740

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-oxo-N-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]phthalazine-1-carboxamide?
The IUPAC name of 3-ethyl-4-oxo-N-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]phthalazine-1-carboxamide (CID 9462786) is 3-ethyl-4-oxo-N-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]phthalazine-1-carboxamide.
What is the SMILES notation for 3-ethyl-4-oxo-N-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]phthalazine-1-carboxamide?
The canonical SMILES for 3-ethyl-4-oxo-N-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]phthalazine-1-carboxamide is CCn1nc(C(=O)N/N=C\c2ccc(N3CCCCC3)s2)c2ccccc2c1=O.
What is the InChIKey of 3-ethyl-4-oxo-N-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]phthalazine-1-carboxamide?
The InChIKey is SGGMLTLCFOCAQM-HMAPJEAMSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-2-26-21(28)17-9-5-4-8-16(17)19(24-26)20(27)23-22-14-15-10-11-18(29-15)25-12-6-3-7-13-25/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3,(H,23,27)/b22-14-.
What are the key properties of 3-ethyl-4-oxo-N-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]phthalazine-1-carboxamide?
3-ethyl-4-oxo-N-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]phthalazine-1-carboxamide has a molecular weight of 409.52 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-oxo-N-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]phthalazine-1-carboxamide is sourced from PubChem (CID 9462786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).