N-(4,4-difluorocyclohexyl)-5-methyl-4-[2-(oxan-4-ylamino)cyclopropyl]thiophene-2-carboxamide

C20H28F2N2O2S — CID 118432819

IUPACN-(4,4-difluorocyclohexyl)-5-methyl-4-[2-(oxan-4-ylamino)cyclopropyl]thiophene-2-carboxamide
SMILESCc1sc(C(=O)NC2CCC(F)(F)CC2)cc1C1CC1NC1CCOCC1
InChIInChI=1S/C20H28F2N2O2S/c1-12-15(16-10-17(16)23-14-4-8-26-9-5-14)11-18(27-12)19(25)24-13-2-6-20(21,22)7-3-13/h11,13-14,16-17,23H,2-10H2,1H3,(H,24,25)
InChIKeyOCTFTSASSQLRBE-UHFFFAOYSA-N
MW398.52 g/mol
LogP3.99
Rot. Bonds5

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

N-(4,4-difluorocyclohexyl)-5-methyl-4-[2-(oxan-4-ylamino)cyclopropyl]thiophene-2-carboxamide (PubChem CID 118432819) has the molecular formula C20H28F2N2O2S and a molecular weight of 398.52 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-5-methyl-4-[2-(oxan-4-ylamino)cyclopropyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-5-methyl-4-[2-(oxan-4-ylamino)cyclopropyl]thiophene-2-carboxamide
PubChem CID118432819
Molecular FormulaC20H28F2N2O2S
Molecular Weight398.52 g/mol
Exact Mass398.18
IUPAC NameN-(4,4-difluorocyclohexyl)-5-methyl-4-[2-(oxan-4-ylamino)cyclopropyl]thiophene-2-carboxamide
SMILESCc1sc(C(=O)NC2CCC(F)(F)CC2)cc1C1CC1NC1CCOCC1
InChIInChI=1S/C20H28F2N2O2S/c1-12-15(16-10-17(16)23-14-4-8-26-9-5-14)11-18(27-12)19(25)24-13-2-6-20(21,22)7-3-13/h11,13-14,16-17,23H,2-10H2,1H3,(H,24,25)
InChIKeyOCTFTSASSQLRBE-UHFFFAOYSA-N
XLogP3.99
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
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-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-3-carboxamide
CID 118432650
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-[(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
N-(4,4-difluorocyclohexyl)-5-methyl-4-[(1R,2S)-2-(oxan-4-ylamino)cyclopropyl]thiophene-2-carboxamide
CID 118432842
4-[2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-5-methylthiophene-2-carboxamide
CID 118432877

Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-5-methyl-4-[2-(oxan-4-ylamino)cyclopropyl]thiophene-2-carboxamide?
The IUPAC name of N-(4,4-difluorocyclohexyl)-5-methyl-4-[2-(oxan-4-ylamino)cyclopropyl]thiophene-2-carboxamide (CID 118432819) is N-(4,4-difluorocyclohexyl)-5-methyl-4-[2-(oxan-4-ylamino)cyclopropyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-5-methyl-4-[2-(oxan-4-ylamino)cyclopropyl]thiophene-2-carboxamide?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-5-methyl-4-[2-(oxan-4-ylamino)cyclopropyl]thiophene-2-carboxamide is Cc1sc(C(=O)NC2CCC(F)(F)CC2)cc1C1CC1NC1CCOCC1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-5-methyl-4-[2-(oxan-4-ylamino)cyclopropyl]thiophene-2-carboxamide?
The InChIKey is OCTFTSASSQLRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N2O2S/c1-12-15(16-10-17(16)23-14-4-8-26-9-5-14)11-18(27-12)19(25)24-13-2-6-20(21,22)7-3-13/h11,13-14,16-17,23H,2-10H2,1H3,(H,24,25).
What are the key properties of N-(4,4-difluorocyclohexyl)-5-methyl-4-[2-(oxan-4-ylamino)cyclopropyl]thiophene-2-carboxamide?
N-(4,4-difluorocyclohexyl)-5-methyl-4-[2-(oxan-4-ylamino)cyclopropyl]thiophene-2-carboxamide has a molecular weight of 398.52 g/mol, XLogP of 3.99, 5 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-methyl-4-[2-(oxan-4-ylamino)cyclopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 118432819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).