5-[7-(difluoromethyl)-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide

C27H34F2N6O2S — CID 139398418

IUPAC5-[7-(difluoromethyl)-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cnc(C)s3)c(C(F)F)cc21
InChIInChI=1S/C27H34F2N6O2S/c1-16-32-14-24(38-16)19-12-17-4-3-8-35(23(17)13-20(19)25(28)29)26(30)21-15-34(27(36)31-2)9-5-22(21)33-18-6-10-37-11-7-18/h12-14,18,25,30,33H,3-11,15H2,1-2H3,(H,31,36)/b30-26+
InChIKeyIRLWKIBYEGUYPM-URGPHPNLSA-N
MW544.67 g/mol
LogP4.85
Rot. Bonds5

About 5-[7-(difluoromethyl)-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide

5-[7-(difluoromethyl)-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 139398418) has the molecular formula C27H34F2N6O2S and a molecular weight of 544.67 g/mol. Its IUPAC name is 5-[7-(difluoromethyl)-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name5-[7-(difluoromethyl)-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID139398418
Molecular FormulaC27H34F2N6O2S
Molecular Weight544.67 g/mol
Exact Mass544.24
IUPAC Name5-[7-(difluoromethyl)-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cnc(C)s3)c(C(F)F)cc21
InChIInChI=1S/C27H34F2N6O2S/c1-16-32-14-24(38-16)19-12-17-4-3-8-35(23(17)13-20(19)25(28)29)26(30)21-15-34(27(36)31-2)9-5-22(21)33-18-6-10-37-11-7-18/h12-14,18,25,30,33H,3-11,15H2,1-2H3,(H,31,36)/b30-26+
InChIKeyIRLWKIBYEGUYPM-URGPHPNLSA-N
XLogP4.85
TPSA93.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.67
LogP ≤ 54.85
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(difluoromethyl)-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 5-[7-(difluoromethyl)-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 139398418) is 5-[7-(difluoromethyl)-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 5-[7-(difluoromethyl)-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 5-[7-(difluoromethyl)-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cnc(C)s3)c(C(F)F)cc21.
What is the InChIKey of 5-[7-(difluoromethyl)-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is IRLWKIBYEGUYPM-URGPHPNLSA-N. The full InChI is InChI=1S/C27H34F2N6O2S/c1-16-32-14-24(38-16)19-12-17-4-3-8-35(23(17)13-20(19)25(28)29)26(30)21-15-34(27(36)31-2)9-5-22(21)33-18-6-10-37-11-7-18/h12-14,18,25,30,33H,3-11,15H2,1-2H3,(H,31,36)/b30-26+.
What are the key properties of 5-[7-(difluoromethyl)-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
5-[7-(difluoromethyl)-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 544.67 g/mol, XLogP of 4.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(difluoromethyl)-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 139398418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).