5-[7-(difluoromethyl)-6-[2-(dimethylamino)-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

C28H37F2N7O2S — CID 148740257

IUPAC5-[7-(difluoromethyl)-6-[2-(dimethylamino)-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(N(C)C)s3)c(C(F)F)cc21
InChIInChI=1S/C28H37F2N7O2S/c1-32-27(38)36-10-6-22(34-18-7-11-39-12-8-18)21(16-36)26(31)37-9-4-5-17-13-19(20(25(29)30)14-23(17)37)24-15-33-28(40-24)35(2)3/h13-15,18,25,31,34H,4-12,16H2,1-3H3,(H,32,38)/b31-26+
InChIKeyOCRRICGGSZQEQF-GKPLWNPISA-N
MW573.71 g/mol
LogP4.61
Rot. Bonds6

About 5-[7-(difluoromethyl)-6-[2-(dimethylamino)-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-(dimethylamino)-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 148740257) has the molecular formula C28H37F2N7O2S and a molecular weight of 573.71 g/mol. Its IUPAC name is 5-[7-(difluoromethyl)-6-[2-(dimethylamino)-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-(dimethylamino)-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 CID148740257
Molecular FormulaC28H37F2N7O2S
Molecular Weight573.71 g/mol
Exact Mass573.27
IUPAC Name5-[7-(difluoromethyl)-6-[2-(dimethylamino)-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(N(C)C)s3)c(C(F)F)cc21
InChIInChI=1S/C28H37F2N7O2S/c1-32-27(38)36-10-6-22(34-18-7-11-39-12-8-18)21(16-36)26(31)37-9-4-5-17-13-19(20(25(29)30)14-23(17)37)24-15-33-28(40-24)35(2)3/h13-15,18,25,31,34H,4-12,16H2,1-3H3,(H,32,38)/b31-26+
InChIKeyOCRRICGGSZQEQF-GKPLWNPISA-N
XLogP4.61
TPSA96.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.71
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Related Compounds

US11459321, Example 59
CID 138571199
3-[7-(difluoromethyl)-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 121373371
3-[7-(difluoromethyl)-6-[2-(dimethylamino)-1,3-thiazol-5-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 121373560
5-[7-(difluoromethyl)-6-(2,4-dimethyl-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 139398415
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
5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine
CID 139398810
3-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-N,2-dimethyl-1-(oxan-4-yl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 162574386
1-[5-[7-(difluoromethyl)-6-(2,4-dimethyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 162574417
1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile
CID 139398416
5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine;N-methylmethanamine;molecular hydrogen;hydrate
CID 145092217
methanamine;N-methyl-N-[2-[5-[(3E,5E,7Z)-6-morpholin-4-ylnona-3,5,7-trienyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]formamide
CID 164565195
[2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]urea
CID 164565216

Frequently Asked Questions

What is the IUPAC name of 5-[7-(difluoromethyl)-6-[2-(dimethylamino)-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-(dimethylamino)-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 148740257) is 5-[7-(difluoromethyl)-6-[2-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-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(N(C)C)s3)c(C(F)F)cc21.
What is the InChIKey of 5-[7-(difluoromethyl)-6-[2-(dimethylamino)-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 OCRRICGGSZQEQF-GKPLWNPISA-N. The full InChI is InChI=1S/C28H37F2N7O2S/c1-32-27(38)36-10-6-22(34-18-7-11-39-12-8-18)21(16-36)26(31)37-9-4-5-17-13-19(20(25(29)30)14-23(17)37)24-15-33-28(40-24)35(2)3/h13-15,18,25,31,34H,4-12,16H2,1-3H3,(H,32,38)/b31-26+.
What are the key properties of 5-[7-(difluoromethyl)-6-[2-(dimethylamino)-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-(dimethylamino)-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 573.71 g/mol, XLogP of 4.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(difluoromethyl)-6-[2-(dimethylamino)-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 148740257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).