4-(3-hydroxyphenyl)-N-[(Z)-(1-prop-1-en-2-yl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide

C22H26N6OS — CID 126555891

IUPAC4-(3-hydroxyphenyl)-N-[(Z)-(1-prop-1-en-2-yl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide
SMILESC=C(C)N1CC/C(=N/NC(=S)N2CCN(c3cccc(O)c3)CC2)c2ncccc21
InChIInChI=1S/C22H26N6OS/c1-16(2)28-10-8-19(21-20(28)7-4-9-23-21)24-25-22(30)27-13-11-26(12-14-27)17-5-3-6-18(29)15-17/h3-7,9,15,29H,1,8,10-14H2,2H3,(H,25,30)/b24-19-
InChIKeyRITYCXSVLICSEV-CLCOLTQESA-N
MW422.56 g/mol
LogP2.93
Rot. Bonds3

About 4-(3-hydroxyphenyl)-N-[(Z)-(1-prop-1-en-2-yl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide

4-(3-hydroxyphenyl)-N-[(Z)-(1-prop-1-en-2-yl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide (PubChem CID 126555891) has the molecular formula C22H26N6OS and a molecular weight of 422.56 g/mol. Its IUPAC name is 4-(3-hydroxyphenyl)-N-[(Z)-(1-prop-1-en-2-yl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3-hydroxyphenyl)-N-[(Z)-(1-prop-1-en-2-yl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide
PubChem CID126555891
Molecular FormulaC22H26N6OS
Molecular Weight422.56 g/mol
Exact Mass422.19
IUPAC Name4-(3-hydroxyphenyl)-N-[(Z)-(1-prop-1-en-2-yl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide
SMILESC=C(C)N1CC/C(=N/NC(=S)N2CCN(c3cccc(O)c3)CC2)c2ncccc21
InChIInChI=1S/C22H26N6OS/c1-16(2)28-10-8-19(21-20(28)7-4-9-23-21)24-25-22(30)27-13-11-26(12-14-27)17-5-3-6-18(29)15-17/h3-7,9,15,29H,1,8,10-14H2,2H3,(H,25,30)/b24-19-
InChIKeyRITYCXSVLICSEV-CLCOLTQESA-N
XLogP2.93
TPSA67.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-4-ylpiperazine-1-carbothioamide
CID 126555923
ethane;N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(4-propan-2-ylphenyl)piperazine-1-carbothioamide
CID 145256005
4-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide
CID 126555626
N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 126555887
N-[(Z)-[1-(1-hydroxyethyl)-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]-4-(2-methylphenyl)piperazine-1-carbothioamide
CID 145255821
N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-propan-2-ylpiperazine-1-carbothioamide
CID 126555600
(3S,5R)-N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide
CID 126555664
4-acetyl-N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]piperazine-1-carbothioamide
CID 137033746
N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(3-methylphenyl)piperazine-1-carbothioamide
CID 137086863
N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-phenylpiperazine-1-carbothioamide
CID 126555815
N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3-oxo-1,4-diazepane-1-carbothioamide
CID 126555640
4-(3-aminophenyl)-N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide;4-(4-aminophenyl)-N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide;N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(4-hydroxyphenyl)piperazine-1-carbothioamide;N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(3-methylphenyl)piperazine-1-carbothioamide;N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-phenylpiperazine-1-carbothioamide;N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyridin-3-ylpiperazine-1-carbothioamide
CID 172923422

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyphenyl)-N-[(Z)-(1-prop-1-en-2-yl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The IUPAC name of 4-(3-hydroxyphenyl)-N-[(Z)-(1-prop-1-en-2-yl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide (CID 126555891) is 4-(3-hydroxyphenyl)-N-[(Z)-(1-prop-1-en-2-yl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(3-hydroxyphenyl)-N-[(Z)-(1-prop-1-en-2-yl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The canonical SMILES for 4-(3-hydroxyphenyl)-N-[(Z)-(1-prop-1-en-2-yl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide is C=C(C)N1CC/C(=N/NC(=S)N2CCN(c3cccc(O)c3)CC2)c2ncccc21.
What is the InChIKey of 4-(3-hydroxyphenyl)-N-[(Z)-(1-prop-1-en-2-yl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The InChIKey is RITYCXSVLICSEV-CLCOLTQESA-N. The full InChI is InChI=1S/C22H26N6OS/c1-16(2)28-10-8-19(21-20(28)7-4-9-23-21)24-25-22(30)27-13-11-26(12-14-27)17-5-3-6-18(29)15-17/h3-7,9,15,29H,1,8,10-14H2,2H3,(H,25,30)/b24-19-.
What are the key properties of 4-(3-hydroxyphenyl)-N-[(Z)-(1-prop-1-en-2-yl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide?
4-(3-hydroxyphenyl)-N-[(Z)-(1-prop-1-en-2-yl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide has a molecular weight of 422.56 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyphenyl)-N-[(Z)-(1-prop-1-en-2-yl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide is sourced from PubChem (CID 126555891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).