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

C20H29F2N3OS — CID 118432948

IUPAC5-[(1R,2R)-2-[(4-aminocyclohexyl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide
SMILESNC1CCC(N[C@@H]2C[C@H]2c2cc(C(=O)NC3CCC(F)(F)CC3)cs2)CC1
InChIInChI=1S/C20H29F2N3OS/c21-20(22)7-5-15(6-8-20)25-19(26)12-9-18(27-11-12)16-10-17(16)24-14-3-1-13(23)2-4-14/h9,11,13-17,24H,1-8,10,23H2,(H,25,26)/t13?,14?,16-,17-/m1/s1
InChIKeyFWHPYDSBBQNKFD-GMGZGELVSA-N
MW397.54 g/mol
LogP3.77
Rot. Bonds5

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

5-[(1R,2R)-2-[(4-aminocyclohexyl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide (PubChem CID 118432948) has the molecular formula C20H29F2N3OS and a molecular weight of 397.54 g/mol. Its IUPAC name is 5-[(1R,2R)-2-[(4-aminocyclohexyl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[(1R,2R)-2-[(4-aminocyclohexyl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide
PubChem CID118432948
Molecular FormulaC20H29F2N3OS
Molecular Weight397.54 g/mol
Exact Mass397.20
IUPAC Name5-[(1R,2R)-2-[(4-aminocyclohexyl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide
SMILESNC1CCC(N[C@@H]2C[C@H]2c2cc(C(=O)NC3CCC(F)(F)CC3)cs2)CC1
InChIInChI=1S/C20H29F2N3OS/c21-20(22)7-5-15(6-8-20)25-19(26)12-9-18(27-11-12)16-10-17(16)24-14-3-1-13(23)2-4-14/h9,11,13-17,24H,1-8,10,23H2,(H,25,26)/t13?,14?,16-,17-/m1/s1
InChIKeyFWHPYDSBBQNKFD-GMGZGELVSA-N
XLogP3.77
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-[(1R,2R)-2-[(4-aminocyclohexyl)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-(4-methylcyclohexyl)-4,5,6,7-tetrahydrobenzothiophene-2-carboxamide
CID 24979973
3-methyl-N-(2-methylcyclohexyl)thiophene-2-carboxamide
CID 25162656
3-fluoro-N-(2-thiophen-2-ylethyl)-5-(trifluoromethyl)benzamide
CID 59054325
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-(3,3-diphenylpropyl)thiophene-2-carboxamide
CID 673384
N-{2-[(4-phenylcyclohexyl)amino]ethyl}thiophene-2-carboxamide
CID 3156893
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-[(4-aminocyclohexyl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide?
The IUPAC name of 5-[(1R,2R)-2-[(4-aminocyclohexyl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide (CID 118432948) is 5-[(1R,2R)-2-[(4-aminocyclohexyl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide.
What is the SMILES notation for 5-[(1R,2R)-2-[(4-aminocyclohexyl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide?
The canonical SMILES for 5-[(1R,2R)-2-[(4-aminocyclohexyl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide is NC1CCC(N[C@@H]2C[C@H]2c2cc(C(=O)NC3CCC(F)(F)CC3)cs2)CC1.
What is the InChIKey of 5-[(1R,2R)-2-[(4-aminocyclohexyl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide?
The InChIKey is FWHPYDSBBQNKFD-GMGZGELVSA-N. The full InChI is InChI=1S/C20H29F2N3OS/c21-20(22)7-5-15(6-8-20)25-19(26)12-9-18(27-11-12)16-10-17(16)24-14-3-1-13(23)2-4-14/h9,11,13-17,24H,1-8,10,23H2,(H,25,26)/t13?,14?,16-,17-/m1/s1.
What are the key properties of 5-[(1R,2R)-2-[(4-aminocyclohexyl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide?
5-[(1R,2R)-2-[(4-aminocyclohexyl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide has a molecular weight of 397.54 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2R)-2-[(4-aminocyclohexyl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide is sourced from PubChem (CID 118432948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).