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

C27H36F2N6OS — CID 137161597

IUPAC5-[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
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCN(NC)C1)N1CCCc2cc(-c3sc(C)nc3C)c(C(F)F)cc21
InChIInChI=1S/C27H36F2N6OS/c1-16-25(37-17(2)32-16)20-13-18-5-4-9-35(24(18)14-21(20)26(28)29)27(30)22-15-34(31-3)10-6-23(22)33-19-7-11-36-12-8-19/h13-14,19,26,30-31,33H,4-12,15H2,1-3H3/b30-27+
InChIKeyKIDDXYRRUBSRKF-KDJFERLWSA-N
MW530.69 g/mol
LogP4.96
Rot. Bonds6

About 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

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 (PubChem CID 137161597) has the molecular formula C27H36F2N6OS and a molecular weight of 530.69 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]-1-N-methyl-4-N-(oxan-4-yl)-3,6-dihydro-2H-pyridine-1,4-diamine.

Molecular Properties

Compound Name5-[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
PubChem CID137161597
Molecular FormulaC27H36F2N6OS
Molecular Weight530.69 g/mol
Exact Mass530.26
IUPAC Name5-[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
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCN(NC)C1)N1CCCc2cc(-c3sc(C)nc3C)c(C(F)F)cc21
InChIInChI=1S/C27H36F2N6OS/c1-16-25(37-17(2)32-16)20-13-18-5-4-9-35(24(18)14-21(20)26(28)29)27(30)22-15-34(31-3)10-6-23(22)33-19-7-11-36-12-8-19/h13-14,19,26,30-31,33H,4-12,15H2,1-3H3/b30-27+
InChIKeyKIDDXYRRUBSRKF-KDJFERLWSA-N
XLogP4.96
TPSA76.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.69
LogP ≤ 54.96
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

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]pyridin-5-amine
CID 121373565
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
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
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

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]-1-N-methyl-4-N-(oxan-4-yl)-3,6-dihydro-2H-pyridine-1,4-diamine?
The IUPAC name of 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) is 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.
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]-1-N-methyl-4-N-(oxan-4-yl)-3,6-dihydro-2H-pyridine-1,4-diamine?
The canonical SMILES for 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 is [H]/N=C(\C1=C(NC2CCOCC2)CCN(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]-1-N-methyl-4-N-(oxan-4-yl)-3,6-dihydro-2H-pyridine-1,4-diamine?
The InChIKey is KIDDXYRRUBSRKF-KDJFERLWSA-N. The full InChI is InChI=1S/C27H36F2N6OS/c1-16-25(37-17(2)32-16)20-13-18-5-4-9-35(24(18)14-21(20)26(28)29)27(30)22-15-34(31-3)10-6-23(22)33-19-7-11-36-12-8-19/h13-14,19,26,30-31,33H,4-12,15H2,1-3H3/b30-27+.
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]-1-N-methyl-4-N-(oxan-4-yl)-3,6-dihydro-2H-pyridine-1,4-diamine?
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 has a molecular weight of 530.69 g/mol, XLogP of 4.96, 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-(2,4-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 is sourced from PubChem (CID 137161597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).