(2S)-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide

C31H36F3N3O2S — CID 53482634

IUPAC(2S)-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide
SMILESCC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)sc1Cc1ccccc1)N(C[C@@H]1CNC[C@@H]1F)C(=O)[C@@H]1CCCO1
InChIInChI=1S/C31H36F3N3O2S/c1-31(2,3)28(37(18-20-16-35-17-24(20)34)30(38)25-10-7-13-39-25)27-26(14-19-8-5-4-6-9-19)40-29(36-27)22-15-21(32)11-12-23(22)33/h4-6,8-9,11-12,15,20,24-25,28,35H,7,10,13-14,16-18H2,1-3H3/t20-,24-,25-,28-/m0/s1
InChIKeyDLZSFWQZJYELDJ-QIBSBUDHSA-N
MW571.71 g/mol
LogP6.33
Rot. Bonds8

About (2S)-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide

(2S)-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide (PubChem CID 53482634) has the molecular formula C31H36F3N3O2S and a molecular weight of 571.71 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide
PubChem CID53482634
Molecular FormulaC31H36F3N3O2S
Molecular Weight571.71 g/mol
Exact Mass571.25
IUPAC Name(2S)-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide
SMILESCC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)sc1Cc1ccccc1)N(C[C@@H]1CNC[C@@H]1F)C(=O)[C@@H]1CCCO1
InChIInChI=1S/C31H36F3N3O2S/c1-31(2,3)28(37(18-20-16-35-17-24(20)34)30(38)25-10-7-13-39-25)27-26(14-19-8-5-4-6-9-19)40-29(36-27)22-15-21(32)11-12-23(22)33/h4-6,8-9,11-12,15,20,24-25,28,35H,7,10,13-14,16-18H2,1-3H3/t20-,24-,25-,28-/m0/s1
InChIKeyDLZSFWQZJYELDJ-QIBSBUDHSA-N
XLogP6.33
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.71
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-N-((R)-1-(5-benzyl-2-(2,5-difluorophenyl)thiazol-4-yl)-2,2-dimethylpropyl)-N-(((3S,4R)-4-fluoropyrrolidin-3-yl)methyl)-2-hydroxypropanamide
CID 53465112
(S)-N-((S)-3-amino-4-fluorobutyl)-N-((R)-1-(5-benzyl-2-(2,5-difluorophenyl)thiazol-4-yl)-2,2-dimethylpropyl)-2-hydroxypropanamide
CID 53482636
(2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide
CID 53482696
2-[4-(4-Fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 42905069
(2R)-N-({1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}methyl)tetrahydrofuran-2-carboxamide
CID 131899543
3-[[[(2S)-2-acetyloxypropanoyl]-[3-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 67451540
N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide
CID 68229608
(2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[5-benzyl-2-(5-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide
CID 68229707
N-[1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]oxolane-2-carboxamide
CID 76044369
(3R,4R)-benzyl 3-(((S)-N-((R)-1-(5-benzyl-2-(2,5-difluorophenyl)thiazol-4-yl)-2,2-dimethylpropyl)tetrahydrofuran-2-carboxamido)methyl)-4-fluoropyrrolidine-1-carboxylate
CID 86693893
3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-[(2S)-oxolane-2-carbonyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 89765914
3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-(oxolane-2-carbonyl)amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 89765916

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide (CID 53482634) is (2S)-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide is CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)sc1Cc1ccccc1)N(C[C@@H]1CNC[C@@H]1F)C(=O)[C@@H]1CCCO1.
What is the InChIKey of (2S)-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide?
The InChIKey is DLZSFWQZJYELDJ-QIBSBUDHSA-N. The full InChI is InChI=1S/C31H36F3N3O2S/c1-31(2,3)28(37(18-20-16-35-17-24(20)34)30(38)25-10-7-13-39-25)27-26(14-19-8-5-4-6-9-19)40-29(36-27)22-15-21(32)11-12-23(22)33/h4-6,8-9,11-12,15,20,24-25,28,35H,7,10,13-14,16-18H2,1-3H3/t20-,24-,25-,28-/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide?
(2S)-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide has a molecular weight of 571.71 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide is sourced from PubChem (CID 53482634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).