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

C29H44F2N6O2S — CID 145092217

IUPAC5-[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
SMILESCNC.O.[H]/N=C(\C1=C(NC2CCOCC2)CCNC1)N1CCCc2cc(-c3cnc(C4CC4)s3)c(C(F)F)cc21.[H][H]
InChIInChI=1S/C27H33F2N5OS.C2H7N.H2O.H2/c28-25(29)20-13-23-17(12-19(20)24-15-32-27(36-24)16-3-4-16)2-1-9-34(23)26(30)21-14-31-8-5-22(21)33-18-6-10-35-11-7-18;1-3-2;;/h12-13,15-16,18,25,30-31,33H,1-11,14H2;3H,1-2H3;1H2;1H/b30-26+;;;
InChIKeyVLGICDHLRWZMAH-WYGBOJGQSA-N
MW578.77 g/mol
LogP4.63
Rot. Bonds6

About 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

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 (PubChem CID 145092217) has the molecular formula C29H44F2N6O2S and a molecular weight of 578.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID145092217
Molecular FormulaC29H44F2N6O2S
Molecular Weight578.77 g/mol
Exact Mass578.32
IUPAC Name5-[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
SMILESCNC.O.[H]/N=C(\C1=C(NC2CCOCC2)CCNC1)N1CCCc2cc(-c3cnc(C4CC4)s3)c(C(F)F)cc21.[H][H]
InChIInChI=1S/C27H33F2N5OS.C2H7N.H2O.H2/c28-25(29)20-13-23-17(12-19(20)24-15-32-27(36-24)16-3-4-16)2-1-9-34(23)26(30)21-14-31-8-5-22(21)33-18-6-10-35-11-7-18;1-3-2;;/h12-13,15-16,18,25,30-31,33H,1-11,14H2;3H,1-2H3;1H2;1H/b30-26+;;;
InChIKeyVLGICDHLRWZMAH-WYGBOJGQSA-N
XLogP4.63
TPSA116.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.77
LogP ≤ 54.63
H-Bond Donors ≤ 54
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

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-(2,4-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
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC.O.[H]/N=C(\C1=C(NC2CCOCC2)CCNC1)N1CCCc2cc(-c3cnc(C4CC4)s3)c(C(F)F)cc21.[H][H].
What is the InChIKey of 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?
The InChIKey is VLGICDHLRWZMAH-WYGBOJGQSA-N. The full InChI is InChI=1S/C27H33F2N5OS.C2H7N.H2O.H2/c28-25(29)20-13-23-17(12-19(20)24-15-32-27(36-24)16-3-4-16)2-1-9-34(23)26(30)21-14-31-8-5-22(21)33-18-6-10-35-11-7-18;1-3-2;;/h12-13,15-16,18,25,30-31,33H,1-11,14H2;3H,1-2H3;1H2;1H/b30-26+;;;.
What are the key properties of 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?
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 has a molecular weight of 578.77 g/mol, XLogP of 4.63, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145092217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).