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

C27H33F2N5OS — CID 139398810

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
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCNC1)N1CCCc2cc(-c3cnc(C4CC4)s3)c(C(F)F)cc21
InChIInChI=1S/C27H33F2N5OS/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/h12-13,15-16,18,25,30-31,33H,1-11,14H2/b30-26+
InChIKeySXJVLZNNKDUIAB-URGPHPNLSA-N
MW513.66 g/mol
LogP5.37
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

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 (PubChem CID 139398810) has the molecular formula C27H33F2N5OS and a molecular weight of 513.66 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.

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
PubChem CID139398810
Molecular FormulaC27H33F2N5OS
Molecular Weight513.66 g/mol
Exact Mass513.24
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
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCNC1)N1CCCc2cc(-c3cnc(C4CC4)s3)c(C(F)F)cc21
InChIInChI=1S/C27H33F2N5OS/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/h12-13,15-16,18,25,30-31,33H,1-11,14H2/b30-26+
InChIKeySXJVLZNNKDUIAB-URGPHPNLSA-N
XLogP5.37
TPSA73.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 55.37
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-[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?
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 (CID 139398810) 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.
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?
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 is [H]/N=C(\C1=C(NC2CCOCC2)CCNC1)N1CCCc2cc(-c3cnc(C4CC4)s3)c(C(F)F)cc21.
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?
The InChIKey is SXJVLZNNKDUIAB-URGPHPNLSA-N. The full InChI is InChI=1S/C27H33F2N5OS/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/h12-13,15-16,18,25,30-31,33H,1-11,14H2/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?
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 has a molecular weight of 513.66 g/mol, XLogP of 5.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 139398810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).