(3S,5R)-N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide

C17H24N6OS — CID 126555664

IUPAC(3S,5R)-N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide
SMILESCC(=O)N1CC/C(=N/NC(=S)N2C[C@@H](C)N[C@@H](C)C2)c2ncccc21
InChIInChI=1S/C17H24N6OS/c1-11-9-22(10-12(2)19-11)17(25)21-20-14-6-8-23(13(3)24)15-5-4-7-18-16(14)15/h4-5,7,11-12,19H,6,8-10H2,1-3H3,(H,21,25)/b20-14-/t11-,12+
InChIKeyZZOJUFBGAAHRDT-HZFZNETPSA-N
MW360.49 g/mol
LogP1.10
Rot. Bonds1

About (3S,5R)-N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide

(3S,5R)-N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide (PubChem CID 126555664) has the molecular formula C17H24N6OS and a molecular weight of 360.49 g/mol. Its IUPAC name is (3S,5R)-N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name(3S,5R)-N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide
PubChem CID126555664
Molecular FormulaC17H24N6OS
Molecular Weight360.49 g/mol
Exact Mass360.17
IUPAC Name(3S,5R)-N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide
SMILESCC(=O)N1CC/C(=N/NC(=S)N2C[C@@H](C)N[C@@H](C)C2)c2ncccc21
InChIInChI=1S/C17H24N6OS/c1-11-9-22(10-12(2)19-11)17(25)21-20-14-6-8-23(13(3)24)15-5-4-7-18-16(14)15/h4-5,7,11-12,19H,6,8-10H2,1-3H3,(H,21,25)/b20-14-/t11-,12+
InChIKeyZZOJUFBGAAHRDT-HZFZNETPSA-N
XLogP1.10
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 51.10
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide?
The IUPAC name of (3S,5R)-N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide (CID 126555664) is (3S,5R)-N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide.
What is the SMILES notation for (3S,5R)-N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide?
The canonical SMILES for (3S,5R)-N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide is CC(=O)N1CC/C(=N/NC(=S)N2C[C@@H](C)N[C@@H](C)C2)c2ncccc21.
What is the InChIKey of (3S,5R)-N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide?
The InChIKey is ZZOJUFBGAAHRDT-HZFZNETPSA-N. The full InChI is InChI=1S/C17H24N6OS/c1-11-9-22(10-12(2)19-11)17(25)21-20-14-6-8-23(13(3)24)15-5-4-7-18-16(14)15/h4-5,7,11-12,19H,6,8-10H2,1-3H3,(H,21,25)/b20-14-/t11-,12+.
What are the key properties of (3S,5R)-N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide?
(3S,5R)-N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide has a molecular weight of 360.49 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide is sourced from PubChem (CID 126555664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).