[4-[2,2-difluoroethyl(methyl)amino]piperidin-1-yl]-[(4R)-3-(1H-indole-3-carbonyl)-1,3-thiazolidin-4-yl]methanone

C21H26F2N4O2S — CID 95781331

IUPAC[4-[2,2-difluoroethyl(methyl)amino]piperidin-1-yl]-[(4R)-3-(1H-indole-3-carbonyl)-1,3-thiazolidin-4-yl]methanone
SMILESCN(CC(F)F)C1CCN(C(=O)[C@@H]2CSCN2C(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C21H26F2N4O2S/c1-25(11-19(22)23)14-6-8-26(9-7-14)21(29)18-12-30-13-27(18)20(28)16-10-24-17-5-3-2-4-15(16)17/h2-5,10,14,18-19,24H,6-9,11-13H2,1H3/t18-/m0/s1
InChIKeyJRBKRGUMRJPOOE-SFHVURJKSA-N
MW436.53 g/mol
LogP2.87
Rot. Bonds5

About [4-[2,2-difluoroethyl(methyl)amino]piperidin-1-yl]-[(4R)-3-(1H-indole-3-carbonyl)-1,3-thiazolidin-4-yl]methanone

[4-[2,2-difluoroethyl(methyl)amino]piperidin-1-yl]-[(4R)-3-(1H-indole-3-carbonyl)-1,3-thiazolidin-4-yl]methanone (PubChem CID 95781331) has the molecular formula C21H26F2N4O2S and a molecular weight of 436.53 g/mol. Its IUPAC name is [4-[2,2-difluoroethyl(methyl)amino]piperidin-1-yl]-[(4R)-3-(1H-indole-3-carbonyl)-1,3-thiazolidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[2,2-difluoroethyl(methyl)amino]piperidin-1-yl]-[(4R)-3-(1H-indole-3-carbonyl)-1,3-thiazolidin-4-yl]methanone
PubChem CID95781331
Molecular FormulaC21H26F2N4O2S
Molecular Weight436.53 g/mol
Exact Mass436.17
IUPAC Name[4-[2,2-difluoroethyl(methyl)amino]piperidin-1-yl]-[(4R)-3-(1H-indole-3-carbonyl)-1,3-thiazolidin-4-yl]methanone
SMILESCN(CC(F)F)C1CCN(C(=O)[C@@H]2CSCN2C(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C21H26F2N4O2S/c1-25(11-19(22)23)14-6-8-26(9-7-14)21(29)18-12-30-13-27(18)20(28)16-10-24-17-5-3-2-4-15(16)17/h2-5,10,14,18-19,24H,6-9,11-13H2,1H3/t18-/m0/s1
InChIKeyJRBKRGUMRJPOOE-SFHVURJKSA-N
XLogP2.87
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-(1H-indole-3-carbonyl)-1,3-thiazolidine-4-carbonyl]-methylamino]butanoic acid
CID 119173088
(4R)-N-[(2R)-1-[butyl(methyl)amino]propan-2-yl]-3-(1H-indole-3-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 124742587
3-[[3-(1H-indole-3-carbonyl)-1,3-thiazolidine-4-carbonyl]amino]-2-methylpropanoic acid
CID 119237232
(4S)-N-cycloheptyl-3-(1H-indole-3-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 94666381
(4R)-3-(1H-indole-3-carbonyl)-N-(1H-indol-4-yl)-1,3-thiazolidine-4-carboxamide
CID 97232814
(4R)-N-cyclopropyl-3-[2-(1H-indol-3-yl)acetyl]-N-methyl-1,3-thiazolidine-4-carboxamide
CID 97211441
ethyl 1-[3-(2-chlorobenzoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
CID 4315196
(4S)-N-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(1H-indole-3-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 95378663
[1-(1H-indole-3-carbonyl)azetidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 90511658
(3-ethylpyrrolidin-1-yl)-(1H-indol-3-yl)methanone
CID 113253973
(4R)-3-(1H-indole-3-carbonyl)-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidine-4-carboxamide
CID 52504300
cyclopentyl-[4-(1H-indole-3-carbonyl)piperazin-1-yl]methanone
CID 110801628

Frequently Asked Questions

What is the IUPAC name of [4-[2,2-difluoroethyl(methyl)amino]piperidin-1-yl]-[(4R)-3-(1H-indole-3-carbonyl)-1,3-thiazolidin-4-yl]methanone?
The IUPAC name of [4-[2,2-difluoroethyl(methyl)amino]piperidin-1-yl]-[(4R)-3-(1H-indole-3-carbonyl)-1,3-thiazolidin-4-yl]methanone (CID 95781331) is [4-[2,2-difluoroethyl(methyl)amino]piperidin-1-yl]-[(4R)-3-(1H-indole-3-carbonyl)-1,3-thiazolidin-4-yl]methanone.
What is the SMILES notation for [4-[2,2-difluoroethyl(methyl)amino]piperidin-1-yl]-[(4R)-3-(1H-indole-3-carbonyl)-1,3-thiazolidin-4-yl]methanone?
The canonical SMILES for [4-[2,2-difluoroethyl(methyl)amino]piperidin-1-yl]-[(4R)-3-(1H-indole-3-carbonyl)-1,3-thiazolidin-4-yl]methanone is CN(CC(F)F)C1CCN(C(=O)[C@@H]2CSCN2C(=O)c2c[nH]c3ccccc23)CC1.
What is the InChIKey of [4-[2,2-difluoroethyl(methyl)amino]piperidin-1-yl]-[(4R)-3-(1H-indole-3-carbonyl)-1,3-thiazolidin-4-yl]methanone?
The InChIKey is JRBKRGUMRJPOOE-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26F2N4O2S/c1-25(11-19(22)23)14-6-8-26(9-7-14)21(29)18-12-30-13-27(18)20(28)16-10-24-17-5-3-2-4-15(16)17/h2-5,10,14,18-19,24H,6-9,11-13H2,1H3/t18-/m0/s1.
What are the key properties of [4-[2,2-difluoroethyl(methyl)amino]piperidin-1-yl]-[(4R)-3-(1H-indole-3-carbonyl)-1,3-thiazolidin-4-yl]methanone?
[4-[2,2-difluoroethyl(methyl)amino]piperidin-1-yl]-[(4R)-3-(1H-indole-3-carbonyl)-1,3-thiazolidin-4-yl]methanone has a molecular weight of 436.53 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,2-difluoroethyl(methyl)amino]piperidin-1-yl]-[(4R)-3-(1H-indole-3-carbonyl)-1,3-thiazolidin-4-yl]methanone is sourced from PubChem (CID 95781331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).