[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone

C13H18F2N4O2S — CID 56911877

IUPAC[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1C[C@H](O)[C@@H](N2CCC(F)(F)CC2)C1
InChIInChI=1S/C13H18F2N4O2S/c1-8-11(22-17-16-8)12(21)19-6-9(10(20)7-19)18-4-2-13(14,15)3-5-18/h9-10,20H,2-7H2,1H3/t9-,10-/m0/s1
InChIKeyZUKGIMVCEWTNCF-UWVGGRQHSA-N
MW332.38 g/mol
LogP0.76
Rot. Bonds2

About [(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone

[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone (PubChem CID 56911877) has the molecular formula C13H18F2N4O2S and a molecular weight of 332.38 g/mol. Its IUPAC name is [(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
PubChem CID56911877
Molecular FormulaC13H18F2N4O2S
Molecular Weight332.38 g/mol
Exact Mass332.11
IUPAC Name[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1C[C@H](O)[C@@H](N2CCC(F)(F)CC2)C1
InChIInChI=1S/C13H18F2N4O2S/c1-8-11(22-17-16-8)12(21)19-6-9(10(20)7-19)18-4-2-13(14,15)3-5-18/h9-10,20H,2-7H2,1H3/t9-,10-/m0/s1
InChIKeyZUKGIMVCEWTNCF-UWVGGRQHSA-N
XLogP0.76
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-Ethylthiadiazol-5-yl)-[4-(2-hydroxybutyl)piperazin-1-yl]methanone
CID 53626744
[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 164641692
(4-hydroxypiperidin-1-yl)-[(3R,4R)-1-[(4-methylthiadiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 132330904
(4-(2-Cyclopropyl-2-hydroxyethyl)piperazin-1-yl)(4-methyl-1,2,3-thiadiazol-5-yl)methanone hydrochloride
CID 71783135
[4-(2-Cyclopropyl-2-hydroxyethyl)piperazin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 71783136
[3-[[2-Hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone
CID 71786012
(4-(3-Hydroxypyrrolidin-1-yl)piperidin-1-yl)(4-methyl-1,2,3-thiadiazol-5-yl)methanone
CID 91813614
[4-(2-Hydroxyethyl)piperazin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 915404
5-Methyl-3-[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3825192
(8-Ethyl-1-oxa-4,8-diazaspiro[4.5]dec-4-yl)(4-methyl-1,2,3-thiadiazol-5-yl)methanone
CID 17603596
1-(4-Methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-ol
CID 43393276
1-(4-Methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-ol
CID 43393417

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The IUPAC name of [(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone (CID 56911877) is [(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The canonical SMILES for [(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone is Cc1nnsc1C(=O)N1C[C@H](O)[C@@H](N2CCC(F)(F)CC2)C1.
What is the InChIKey of [(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The InChIKey is ZUKGIMVCEWTNCF-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H18F2N4O2S/c1-8-11(22-17-16-8)12(21)19-6-9(10(20)7-19)18-4-2-13(14,15)3-5-18/h9-10,20H,2-7H2,1H3/t9-,10-/m0/s1.
What are the key properties of [(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone has a molecular weight of 332.38 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone is sourced from PubChem (CID 56911877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).