5-[(1R,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide

C21H29F2N3O2S — CID 118432996

IUPAC5-[(1R,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide
SMILESCC(=O)N1CCC(N[C@@H]2C[C@H]2c2cc(C(=O)NC3CCC(F)(F)CC3)cs2)CC1
InChIInChI=1S/C21H29F2N3O2S/c1-13(27)26-8-4-16(5-9-26)24-18-11-17(18)19-10-14(12-29-19)20(28)25-15-2-6-21(22,23)7-3-15/h10,12,15-18,24H,2-9,11H2,1H3,(H,25,28)/t17-,18-/m1/s1
InChIKeyNQSJBSDHOHNDBO-QZTJIDSGSA-N
MW425.55 g/mol
LogP3.51
Rot. Bonds5

About 5-[(1R,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide

5-[(1R,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide (PubChem CID 118432996) has the molecular formula C21H29F2N3O2S and a molecular weight of 425.55 g/mol. Its IUPAC name is 5-[(1R,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[(1R,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide
PubChem CID118432996
Molecular FormulaC21H29F2N3O2S
Molecular Weight425.55 g/mol
Exact Mass425.19
IUPAC Name5-[(1R,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide
SMILESCC(=O)N1CCC(N[C@@H]2C[C@H]2c2cc(C(=O)NC3CCC(F)(F)CC3)cs2)CC1
InChIInChI=1S/C21H29F2N3O2S/c1-13(27)26-8-4-16(5-9-26)24-18-11-17(18)19-10-14(12-29-19)20(28)25-15-2-6-21(22,23)7-3-15/h10,12,15-18,24H,2-9,11H2,1H3,(H,25,28)/t17-,18-/m1/s1
InChIKeyNQSJBSDHOHNDBO-QZTJIDSGSA-N
XLogP3.51
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(1R,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide with MolForge

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Related Compounds

N-(cyclohexylmethyl)-4-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
CID 25023817
N1-[1-(2-thienylcarbonyl)-4-piperidyl]benzamide
CID 2729508
N-[1-(2,4-difluorophenyl)ethyl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 16281807
N,N-Diethyl-4-(piperidin-4-ylidene-thiophen-2-yl-methyl)-benzamide
CID 10760626
TAK-418 free base
CID 118432652
5-[(1S,2S)-2-(cyclopropylmethylamino)cyclopropyl]-N-(oxan-4-yl)thiophene-3-carboxamide
CID 118432923
N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-((E)-1-((trans)-4-(dimethylamino)cyclohexyl)prop-1-en-1-yl)-4-methylthiophene-3-carboxamide
CID 121268949
Tak-418
CID 118432651
2-methyl-N-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidin-4-yl]benzamide
CID 1436831
N-(1-benzylpiperidin-4-yl)-2-(thiophen-2-yl)acetamide
CID 2712605
4-fluoro-N-[1-methyl-2-(4-methylpiperazin-1-yl)-2-thien-2-ylethyl]benzamide
CID 3235762
N-[2-(4-ethylpiperazin-1-yl)-1-methyl-2-thien-2-ylethyl]-2-fluorobenzamide
CID 3236467

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide?
The IUPAC name of 5-[(1R,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide (CID 118432996) is 5-[(1R,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide.
What is the SMILES notation for 5-[(1R,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide?
The canonical SMILES for 5-[(1R,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide is CC(=O)N1CCC(N[C@@H]2C[C@H]2c2cc(C(=O)NC3CCC(F)(F)CC3)cs2)CC1.
What is the InChIKey of 5-[(1R,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide?
The InChIKey is NQSJBSDHOHNDBO-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H29F2N3O2S/c1-13(27)26-8-4-16(5-9-26)24-18-11-17(18)19-10-14(12-29-19)20(28)25-15-2-6-21(22,23)7-3-15/h10,12,15-18,24H,2-9,11H2,1H3,(H,25,28)/t17-,18-/m1/s1.
What are the key properties of 5-[(1R,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide?
5-[(1R,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide is sourced from PubChem (CID 118432996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).