5-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]thiophene-3-carboxamide

C21H30F3N3O2S — CID 131709609

IUPAC5-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]thiophene-3-carboxamide
SMILESO=C(NC1CCN(CC(F)(F)F)CC1)c1csc([C@H]2C[C@H]2NCC2CCOCC2)c1
InChIInChI=1S/C21H30F3N3O2S/c22-21(23,24)13-27-5-1-16(2-6-27)26-20(28)15-9-19(30-12-15)17-10-18(17)25-11-14-3-7-29-8-4-14/h9,12,14,16-18,25H,1-8,10-11,13H2,(H,26,28)/t17-,18+/m0/s1
InChIKeyUOWIYNDRGBMVJN-ZWKOTPCHSA-N
MW445.55 g/mol
LogP3.38
Rot. Bonds7

About 5-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]thiophene-3-carboxamide

5-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]thiophene-3-carboxamide (PubChem CID 131709609) has the molecular formula C21H30F3N3O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is 5-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]thiophene-3-carboxamide
PubChem CID131709609
Molecular FormulaC21H30F3N3O2S
Molecular Weight445.55 g/mol
Exact Mass445.20
IUPAC Name5-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]thiophene-3-carboxamide
SMILESO=C(NC1CCN(CC(F)(F)F)CC1)c1csc([C@H]2C[C@H]2NCC2CCOCC2)c1
InChIInChI=1S/C21H30F3N3O2S/c22-21(23,24)13-27-5-1-16(2-6-27)26-20(28)15-9-19(30-12-15)17-10-18(17)25-11-14-3-7-29-8-4-14/h9,12,14,16-18,25H,1-8,10-11,13H2,(H,26,28)/t17-,18+/m0/s1
InChIKeyUOWIYNDRGBMVJN-ZWKOTPCHSA-N
XLogP3.38
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[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

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]thiophene-3-carboxamide?
The IUPAC name of 5-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]thiophene-3-carboxamide (CID 131709609) is 5-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]thiophene-3-carboxamide.
What is the SMILES notation for 5-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]thiophene-3-carboxamide?
The canonical SMILES for 5-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]thiophene-3-carboxamide is O=C(NC1CCN(CC(F)(F)F)CC1)c1csc([C@H]2C[C@H]2NCC2CCOCC2)c1.
What is the InChIKey of 5-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]thiophene-3-carboxamide?
The InChIKey is UOWIYNDRGBMVJN-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H30F3N3O2S/c22-21(23,24)13-27-5-1-16(2-6-27)26-20(28)15-9-19(30-12-15)17-10-18(17)25-11-14-3-7-29-8-4-14/h9,12,14,16-18,25H,1-8,10-11,13H2,(H,26,28)/t17-,18+/m0/s1.
What are the key properties of 5-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]thiophene-3-carboxamide?
5-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]thiophene-3-carboxamide has a molecular weight of 445.55 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]thiophene-3-carboxamide is sourced from PubChem (CID 131709609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).