(4,4-difluoro-2-methylpyrrolidin-1-yl)-[2-[(3S,5R)-3,5-dihydroxypiperidine-1-carbonyl]-1,3-thiazol-4-yl]methanone

C15H19F2N3O4S — CID 121303351

IUPAC(4,4-difluoro-2-methylpyrrolidin-1-yl)-[2-[(3S,5R)-3,5-dihydroxypiperidine-1-carbonyl]-1,3-thiazol-4-yl]methanone
SMILESCC1CC(F)(F)CN1C(=O)c1csc(C(=O)N2C[C@H](O)C[C@H](O)C2)n1
InChIInChI=1S/C15H19F2N3O4S/c1-8-3-15(16,17)7-20(8)13(23)11-6-25-12(18-11)14(24)19-4-9(21)2-10(22)5-19/h6,8-10,21-22H,2-5,7H2,1H3/t8?,9-,10+
InChIKeySTCSANDNBODTFG-PBINXNQUSA-N
MW375.40 g/mol
LogP0.58
Rot. Bonds2

About (4,4-difluoro-2-methylpyrrolidin-1-yl)-[2-[(3S,5R)-3,5-dihydroxypiperidine-1-carbonyl]-1,3-thiazol-4-yl]methanone

(4,4-difluoro-2-methylpyrrolidin-1-yl)-[2-[(3S,5R)-3,5-dihydroxypiperidine-1-carbonyl]-1,3-thiazol-4-yl]methanone (PubChem CID 121303351) has the molecular formula C15H19F2N3O4S and a molecular weight of 375.40 g/mol. Its IUPAC name is (4,4-difluoro-2-methylpyrrolidin-1-yl)-[2-[(3S,5R)-3,5-dihydroxypiperidine-1-carbonyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoro-2-methylpyrrolidin-1-yl)-[2-[(3S,5R)-3,5-dihydroxypiperidine-1-carbonyl]-1,3-thiazol-4-yl]methanone
PubChem CID121303351
Molecular FormulaC15H19F2N3O4S
Molecular Weight375.40 g/mol
Exact Mass375.11
IUPAC Name(4,4-difluoro-2-methylpyrrolidin-1-yl)-[2-[(3S,5R)-3,5-dihydroxypiperidine-1-carbonyl]-1,3-thiazol-4-yl]methanone
SMILESCC1CC(F)(F)CN1C(=O)c1csc(C(=O)N2C[C@H](O)C[C@H](O)C2)n1
InChIInChI=1S/C15H19F2N3O4S/c1-8-3-15(16,17)7-20(8)13(23)11-6-25-12(18-11)14(24)19-4-9(21)2-10(22)5-19/h6,8-10,21-22H,2-5,7H2,1H3/t8?,9-,10+
InChIKeySTCSANDNBODTFG-PBINXNQUSA-N
XLogP0.58
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(2-Hydroxybutyl)piperazin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone
CID 53624902
(3S*,4R*)-4-(hydroxymethyl)-1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinol
CID 56916632
[(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 164632449
4,4,4-trifluoro-N-[3-hydroxy-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]butanamide
CID 168452836
4-(4,4-Difluoro-2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylic acid
CID 121303150
(S)-4-(4,4-difluoro-2-methylpyrrolidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)thiazole-2-carboxamide
CID 121303200
4-(4,4-difluoro-2-methylpyrrolidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 121303201
4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid
CID 121303228
((S)-4,4-Difluoro-2-methylpyrrolidin-1-yl)(2-((3R,5S)-3,5-dihydroxypiperidine-1-carbonyl)thiazol-4-yl)methanone
CID 121303349
4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carbaldehyde
CID 121307730
4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1,3-thiazole-2-carboxamide
CID 132056894
4-(4,4-difluoro-2-methylpyrrolidine-1-carbonyl)-N-(1-hydroxy-2-methylpropan-2-yl)-1,3-thiazole-2-carboxamide
CID 132056895

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-2-methylpyrrolidin-1-yl)-[2-[(3S,5R)-3,5-dihydroxypiperidine-1-carbonyl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of (4,4-difluoro-2-methylpyrrolidin-1-yl)-[2-[(3S,5R)-3,5-dihydroxypiperidine-1-carbonyl]-1,3-thiazol-4-yl]methanone (CID 121303351) is (4,4-difluoro-2-methylpyrrolidin-1-yl)-[2-[(3S,5R)-3,5-dihydroxypiperidine-1-carbonyl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for (4,4-difluoro-2-methylpyrrolidin-1-yl)-[2-[(3S,5R)-3,5-dihydroxypiperidine-1-carbonyl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for (4,4-difluoro-2-methylpyrrolidin-1-yl)-[2-[(3S,5R)-3,5-dihydroxypiperidine-1-carbonyl]-1,3-thiazol-4-yl]methanone is CC1CC(F)(F)CN1C(=O)c1csc(C(=O)N2C[C@H](O)C[C@H](O)C2)n1.
What is the InChIKey of (4,4-difluoro-2-methylpyrrolidin-1-yl)-[2-[(3S,5R)-3,5-dihydroxypiperidine-1-carbonyl]-1,3-thiazol-4-yl]methanone?
The InChIKey is STCSANDNBODTFG-PBINXNQUSA-N. The full InChI is InChI=1S/C15H19F2N3O4S/c1-8-3-15(16,17)7-20(8)13(23)11-6-25-12(18-11)14(24)19-4-9(21)2-10(22)5-19/h6,8-10,21-22H,2-5,7H2,1H3/t8?,9-,10+.
What are the key properties of (4,4-difluoro-2-methylpyrrolidin-1-yl)-[2-[(3S,5R)-3,5-dihydroxypiperidine-1-carbonyl]-1,3-thiazol-4-yl]methanone?
(4,4-difluoro-2-methylpyrrolidin-1-yl)-[2-[(3S,5R)-3,5-dihydroxypiperidine-1-carbonyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 375.40 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-2-methylpyrrolidin-1-yl)-[2-[(3S,5R)-3,5-dihydroxypiperidine-1-carbonyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 121303351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).