N-[(Z)-[1-(1-hydroxyethyl)-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]-4-(2-methylphenyl)piperazine-1-carbothioamide

C22H28N6OS — CID 145255821

IUPACN-[(Z)-[1-(1-hydroxyethyl)-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]-4-(2-methylphenyl)piperazine-1-carbothioamide
SMILESCc1ccccc1N1CCN(C(=S)N/N=C2/CCN(C(C)O)c3cccnc32)CC1
InChIInChI=1S/C22H28N6OS/c1-16-6-3-4-7-19(16)26-12-14-27(15-13-26)22(30)25-24-18-9-11-28(17(2)29)20-8-5-10-23-21(18)20/h3-8,10,17,29H,9,11-15H2,1-2H3,(H,25,30)/b24-18-
InChIKeySYHFJPYMGTUZFA-MOHJPFBDSA-N
MW424.57 g/mol
LogP2.34
Rot. Bonds3

About N-[(Z)-[1-(1-hydroxyethyl)-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]-4-(2-methylphenyl)piperazine-1-carbothioamide

N-[(Z)-[1-(1-hydroxyethyl)-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]-4-(2-methylphenyl)piperazine-1-carbothioamide (PubChem CID 145255821) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[(Z)-[1-(1-hydroxyethyl)-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]-4-(2-methylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-[1-(1-hydroxyethyl)-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]-4-(2-methylphenyl)piperazine-1-carbothioamide
PubChem CID145255821
Molecular FormulaC22H28N6OS
Molecular Weight424.57 g/mol
Exact Mass424.20
IUPAC NameN-[(Z)-[1-(1-hydroxyethyl)-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]-4-(2-methylphenyl)piperazine-1-carbothioamide
SMILESCc1ccccc1N1CCN(C(=S)N/N=C2/CCN(C(C)O)c3cccnc32)CC1
InChIInChI=1S/C22H28N6OS/c1-16-6-3-4-7-19(16)26-12-14-27(15-13-26)22(30)25-24-18-9-11-28(17(2)29)20-8-5-10-23-21(18)20/h3-8,10,17,29H,9,11-15H2,1-2H3,(H,25,30)/b24-18-
InChIKeySYHFJPYMGTUZFA-MOHJPFBDSA-N
XLogP2.34
TPSA67.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 52.34
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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(1-hydroxyethyl)-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]-4-(2-methylphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-[(Z)-[1-(1-hydroxyethyl)-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]-4-(2-methylphenyl)piperazine-1-carbothioamide (CID 145255821) is N-[(Z)-[1-(1-hydroxyethyl)-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]-4-(2-methylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-[1-(1-hydroxyethyl)-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]-4-(2-methylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-[(Z)-[1-(1-hydroxyethyl)-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]-4-(2-methylphenyl)piperazine-1-carbothioamide is Cc1ccccc1N1CCN(C(=S)N/N=C2/CCN(C(C)O)c3cccnc32)CC1.
What is the InChIKey of N-[(Z)-[1-(1-hydroxyethyl)-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]-4-(2-methylphenyl)piperazine-1-carbothioamide?
The InChIKey is SYHFJPYMGTUZFA-MOHJPFBDSA-N. The full InChI is InChI=1S/C22H28N6OS/c1-16-6-3-4-7-19(16)26-12-14-27(15-13-26)22(30)25-24-18-9-11-28(17(2)29)20-8-5-10-23-21(18)20/h3-8,10,17,29H,9,11-15H2,1-2H3,(H,25,30)/b24-18-.
What are the key properties of N-[(Z)-[1-(1-hydroxyethyl)-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]-4-(2-methylphenyl)piperazine-1-carbothioamide?
N-[(Z)-[1-(1-hydroxyethyl)-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]-4-(2-methylphenyl)piperazine-1-carbothioamide has a molecular weight of 424.57 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(1-hydroxyethyl)-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]-4-(2-methylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 145255821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).