N-(4,4-difluorocyclohexyl)-5-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-3-carboxamide

C20H28F2N2O2S — CID 118432650

IUPACN-(4,4-difluorocyclohexyl)-5-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-3-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)c1csc(C2CC2NCC2CCOCC2)c1
InChIInChI=1S/C20H28F2N2O2S/c21-20(22)5-1-15(2-6-20)24-19(25)14-9-18(27-12-14)16-10-17(16)23-11-13-3-7-26-8-4-13/h9,12-13,15-17,23H,1-8,10-11H2,(H,24,25)
InChIKeyKLTJYHBSHFQGGL-UHFFFAOYSA-N
MW398.52 g/mol
LogP3.93
Rot. Bonds6

About N-(4,4-difluorocyclohexyl)-5-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-3-carboxamide

N-(4,4-difluorocyclohexyl)-5-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-3-carboxamide (PubChem CID 118432650) has the molecular formula C20H28F2N2O2S and a molecular weight of 398.52 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-5-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-5-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-3-carboxamide
PubChem CID118432650
Molecular FormulaC20H28F2N2O2S
Molecular Weight398.52 g/mol
Exact Mass398.18
IUPAC NameN-(4,4-difluorocyclohexyl)-5-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-3-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)c1csc(C2CC2NCC2CCOCC2)c1
InChIInChI=1S/C20H28F2N2O2S/c21-20(22)5-1-15(2-6-20)24-19(25)14-9-18(27-12-14)16-10-17(16)23-11-13-3-7-26-8-4-13/h9,12-13,15-17,23H,1-8,10-11H2,(H,24,25)
InChIKeyKLTJYHBSHFQGGL-UHFFFAOYSA-N
XLogP3.93
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(4,4-difluorocyclohexyl)-5-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-3-carboxamide with MolForge

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Related Compounds

N1-[1-(2-thienylcarbonyl)-4-piperidyl]benzamide
CID 2729508
TAK-418 free base
CID 118432652
5-[(1S,2S)-2-(cyclopropylmethylamino)cyclopropyl]-N-(oxan-4-yl)thiophene-3-carboxamide
CID 118432923
Tak-418
CID 118432651
N-(3,4-difluorobenzyl)-3-[1-(3-thienylcarbonyl)piperidin-3-yl]propanamide
CID 16188964
5-((1R,2R)-2-((tetrahydro-2H-pyran-4-ylmethyl)-amino)cyclopropyl)-N-(1-(2,2,2-trifluoroethyl)-piperidin-4-yl)thiophene-3-carboxamide
CID 118432638
N-(4,4-difluorocyclohexyl)-5-((1R,2R)-2-((tetrahydro-2H-pyran-4-ylmethyl)-amino)cyclopropyl)-thiophene-3-carboxamide
CID 118432653
5-((1R,2R)-2-((4,4-difluorocyclohexyl)-amino)cyclopropyl)-N-(tetrahydro-2H-pyran-4-yl)thiophene-3-carboxamide
CID 118432666
N-(4,4-difluorocyclohexyl)-5-methyl-4-[2-(oxan-4-ylamino)cyclopropyl]thiophene-2-carboxamide
CID 118432819
N-(4,4-difluorocyclohexyl)-5-methyl-4-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]thiophene-2-carboxamide
CID 118432821
N-(4,4-difluorocyclohexyl)-2-methyl-5-[2-(oxan-4-ylamino)cyclopropyl]thiophene-3-carboxamide
CID 118432828
N-(4,4-difluorocyclohexyl)-5-methyl-4-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-2-carboxamide
CID 118432836

Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-5-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-3-carboxamide?
The IUPAC name of N-(4,4-difluorocyclohexyl)-5-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-3-carboxamide (CID 118432650) is N-(4,4-difluorocyclohexyl)-5-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-3-carboxamide.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-5-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-3-carboxamide?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-5-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-3-carboxamide is O=C(NC1CCC(F)(F)CC1)c1csc(C2CC2NCC2CCOCC2)c1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-5-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-3-carboxamide?
The InChIKey is KLTJYHBSHFQGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N2O2S/c21-20(22)5-1-15(2-6-20)24-19(25)14-9-18(27-12-14)16-10-17(16)23-11-13-3-7-26-8-4-13/h9,12-13,15-17,23H,1-8,10-11H2,(H,24,25).
What are the key properties of N-(4,4-difluorocyclohexyl)-5-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-3-carboxamide?
N-(4,4-difluorocyclohexyl)-5-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-3-carboxamide has a molecular weight of 398.52 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-5-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-3-carboxamide is sourced from PubChem (CID 118432650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).