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

C21H30F2N2O2S — CID 118432836

IUPACN-(4,4-difluorocyclohexyl)-5-methyl-4-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-2-carboxamide
SMILESCc1sc(C(=O)NC2CCC(F)(F)CC2)cc1C1CC1NCC1CCOCC1
InChIInChI=1S/C21H30F2N2O2S/c1-13-16(17-10-18(17)24-12-14-4-8-27-9-5-14)11-19(28-13)20(26)25-15-2-6-21(22,23)7-3-15/h11,14-15,17-18,24H,2-10,12H2,1H3,(H,25,26)
InChIKeyVMRKVEWHBIIPTQ-UHFFFAOYSA-N
MW412.55 g/mol
LogP4.24
Rot. Bonds6

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

N-(4,4-difluorocyclohexyl)-5-methyl-4-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-2-carboxamide (PubChem CID 118432836) has the molecular formula C21H30F2N2O2S and a molecular weight of 412.55 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-5-methyl-4-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-5-methyl-4-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-2-carboxamide
PubChem CID118432836
Molecular FormulaC21H30F2N2O2S
Molecular Weight412.55 g/mol
Exact Mass412.20
IUPAC NameN-(4,4-difluorocyclohexyl)-5-methyl-4-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-2-carboxamide
SMILESCc1sc(C(=O)NC2CCC(F)(F)CC2)cc1C1CC1NCC1CCOCC1
InChIInChI=1S/C21H30F2N2O2S/c1-13-16(17-10-18(17)24-12-14-4-8-27-9-5-14)11-19(28-13)20(26)25-15-2-6-21(22,23)7-3-15/h11,14-15,17-18,24H,2-10,12H2,1H3,(H,25,26)
InChIKeyVMRKVEWHBIIPTQ-UHFFFAOYSA-N
XLogP4.24
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(4,4-difluorocyclohexyl)-5-methyl-4-[2-(oxan-4-ylmethylamino)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-[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-[(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-ylmethylamino)cyclopropyl]thiophene-2-carboxamide?
The IUPAC name of N-(4,4-difluorocyclohexyl)-5-methyl-4-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-2-carboxamide (CID 118432836) is N-(4,4-difluorocyclohexyl)-5-methyl-4-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-5-methyl-4-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-2-carboxamide?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-5-methyl-4-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-2-carboxamide is Cc1sc(C(=O)NC2CCC(F)(F)CC2)cc1C1CC1NCC1CCOCC1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-5-methyl-4-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-2-carboxamide?
The InChIKey is VMRKVEWHBIIPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N2O2S/c1-13-16(17-10-18(17)24-12-14-4-8-27-9-5-14)11-19(28-13)20(26)25-15-2-6-21(22,23)7-3-15/h11,14-15,17-18,24H,2-10,12H2,1H3,(H,25,26).
What are the key properties of N-(4,4-difluorocyclohexyl)-5-methyl-4-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-2-carboxamide?
N-(4,4-difluorocyclohexyl)-5-methyl-4-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-2-carboxamide has a molecular weight of 412.55 g/mol, XLogP of 4.24, 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-methyl-4-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 118432836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).