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

C28H36F2N6O2S — CID 139398415

IUPAC5-[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
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3sc(C)nc3C)c(C(F)F)cc21
InChIInChI=1S/C28H36F2N6O2S/c1-16-25(39-17(2)33-16)20-13-18-5-4-9-36(24(18)14-21(20)26(29)30)27(31)22-15-35(28(37)32-3)10-6-23(22)34-19-7-11-38-12-8-19/h13-14,19,26,31,34H,4-12,15H2,1-3H3,(H,32,37)/b31-27+
InChIKeyGKQDALXRTUGFKC-TVKQRKNISA-N
MW558.70 g/mol
LogP5.16
Rot. Bonds5

About 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

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 (PubChem CID 139398415) has the molecular formula C28H36F2N6O2S and a molecular weight of 558.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID139398415
Molecular FormulaC28H36F2N6O2S
Molecular Weight558.70 g/mol
Exact Mass558.26
IUPAC Name5-[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
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3sc(C)nc3C)c(C(F)F)cc21
InChIInChI=1S/C28H36F2N6O2S/c1-16-25(39-17(2)33-16)20-13-18-5-4-9-36(24(18)14-21(20)26(29)30)27(31)22-15-35(28(37)32-3)10-6-23(22)34-19-7-11-38-12-8-19/h13-14,19,26,31,34H,4-12,15H2,1-3H3,(H,32,37)/b31-27+
InChIKeyGKQDALXRTUGFKC-TVKQRKNISA-N
XLogP5.16
TPSA93.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.70
LogP ≤ 55.16
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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Related Compounds

3-[7-(difluoromethyl)-6-(2,4-dimethyl-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 121382917
N-[6-(4,5-dihydro-1,3-benzothiazol-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 123364043
5-[7-(difluoromethyl)-6-(2,4-dimethyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-N-methyl-4-N-(oxan-4-yl)-3,6-dihydro-2H-pyridine-1,4-diamine
CID 137161597
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
5-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145091969
5-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145091275
5-[6-(5-aminothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 148080814
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3sc(C)nc3C)c(C(F)F)cc21.
What is the InChIKey of 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?
The InChIKey is GKQDALXRTUGFKC-TVKQRKNISA-N. The full InChI is InChI=1S/C28H36F2N6O2S/c1-16-25(39-17(2)33-16)20-13-18-5-4-9-36(24(18)14-21(20)26(29)30)27(31)22-15-35(28(37)32-3)10-6-23(22)34-19-7-11-38-12-8-19/h13-14,19,26,31,34H,4-12,15H2,1-3H3,(H,32,37)/b31-27+.
What are the key properties of 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?
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 has a molecular weight of 558.70 g/mol, XLogP of 5.16, 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-(2,4-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 is sourced from PubChem (CID 139398415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).