N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]piperazine-1-carbothioamide

C22H30N6S — CID 145255824

IUPACN-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]piperazine-1-carbothioamide
SMILESC=C(C)/C=C(\C=C(C)C)N1CCN(C(=S)N/N=C2/CCNc3cccnc32)CC1
InChIInChI=1S/C22H30N6S/c1-16(2)14-18(15-17(3)4)27-10-12-28(13-11-27)22(29)26-25-20-7-9-23-19-6-5-8-24-21(19)20/h5-6,8,14-15,23H,1,7,9-13H2,2-4H3,(H,26,29)/b18-14+,25-20-
InChIKeyZBWISJWIWGSPDU-BCZLEZCTSA-N
MW410.59 g/mol
LogP3.52
Rot. Bonds4

About N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]piperazine-1-carbothioamide

N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]piperazine-1-carbothioamide (PubChem CID 145255824) has the molecular formula C22H30N6S and a molecular weight of 410.59 g/mol. Its IUPAC name is N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]piperazine-1-carbothioamide
PubChem CID145255824
Molecular FormulaC22H30N6S
Molecular Weight410.59 g/mol
Exact Mass410.23
IUPAC NameN-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]piperazine-1-carbothioamide
SMILESC=C(C)/C=C(\C=C(C)C)N1CCN(C(=S)N/N=C2/CCNc3cccnc32)CC1
InChIInChI=1S/C22H30N6S/c1-16(2)14-18(15-17(3)4)27-10-12-28(13-11-27)22(29)26-25-20-7-9-23-19-6-5-8-24-21(19)20/h5-6,8,14-15,23H,1,7,9-13H2,2-4H3,(H,26,29)/b18-14+,25-20-
InChIKeyZBWISJWIWGSPDU-BCZLEZCTSA-N
XLogP3.52
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]piperazine-1-carbothioamide?
The IUPAC name of N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]piperazine-1-carbothioamide (CID 145255824) is N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]piperazine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]piperazine-1-carbothioamide?
The canonical SMILES for N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]piperazine-1-carbothioamide is C=C(C)/C=C(\C=C(C)C)N1CCN(C(=S)N/N=C2/CCNc3cccnc32)CC1.
What is the InChIKey of N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]piperazine-1-carbothioamide?
The InChIKey is ZBWISJWIWGSPDU-BCZLEZCTSA-N. The full InChI is InChI=1S/C22H30N6S/c1-16(2)14-18(15-17(3)4)27-10-12-28(13-11-27)22(29)26-25-20-7-9-23-19-6-5-8-24-21(19)20/h5-6,8,14-15,23H,1,7,9-13H2,2-4H3,(H,26,29)/b18-14+,25-20-.
What are the key properties of N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]piperazine-1-carbothioamide?
N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]piperazine-1-carbothioamide has a molecular weight of 410.59 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 145255824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).