1-[4-(oxetan-3-ylamino)-5-[6-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

C23H27N5O2S — CID 145091094

IUPAC1-[4-(oxetan-3-ylamino)-5-[6-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC2COC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cncs3)ccc21
InChIInChI=1S/C23H27N5O2S/c1-15(29)27-8-6-20(26-18-12-30-13-18)19(11-27)23(24)28-7-2-3-16-9-17(4-5-21(16)28)22-10-25-14-31-22/h4-5,9-10,14,18,24,26H,2-3,6-8,11-13H2,1H3/b24-23+
InChIKeyXLJURCLRQSLVJV-WCWDXBQESA-N
MW437.57 g/mol
LogP3.03
Rot. Bonds4

About 1-[4-(oxetan-3-ylamino)-5-[6-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[4-(oxetan-3-ylamino)-5-[6-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 145091094) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-[4-(oxetan-3-ylamino)-5-[6-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(oxetan-3-ylamino)-5-[6-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID145091094
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name1-[4-(oxetan-3-ylamino)-5-[6-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC2COC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cncs3)ccc21
InChIInChI=1S/C23H27N5O2S/c1-15(29)27-8-6-20(26-18-12-30-13-18)19(11-27)23(24)28-7-2-3-16-9-17(4-5-21(16)28)22-10-25-14-31-22/h4-5,9-10,14,18,24,26H,2-3,6-8,11-13H2,1H3/b24-23+
InChIKeyXLJURCLRQSLVJV-WCWDXBQESA-N
XLogP3.03
TPSA81.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[4-(oxetan-3-ylamino)-5-[6-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(oxetan-3-ylamino)-5-[6-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[4-(oxetan-3-ylamino)-5-[6-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 145091094) is 1-[4-(oxetan-3-ylamino)-5-[6-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(oxetan-3-ylamino)-5-[6-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[4-(oxetan-3-ylamino)-5-[6-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is [H]/N=C(\C1=C(NC2COC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cncs3)ccc21.
What is the InChIKey of 1-[4-(oxetan-3-ylamino)-5-[6-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is XLJURCLRQSLVJV-WCWDXBQESA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-15(29)27-8-6-20(26-18-12-30-13-18)19(11-27)23(24)28-7-2-3-16-9-17(4-5-21(16)28)22-10-25-14-31-22/h4-5,9-10,14,18,24,26H,2-3,6-8,11-13H2,1H3/b24-23+.
What are the key properties of 1-[4-(oxetan-3-ylamino)-5-[6-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[4-(oxetan-3-ylamino)-5-[6-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 437.57 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(oxetan-3-ylamino)-5-[6-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 145091094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).