(2S)-1-N-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide

C18H19F3N4O4S2 — CID 70682592

IUPAC(2S)-1-N-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESCc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C18H19F3N4O4S2/c1-9-14(10-5-6-13(31(2,28)29)11(8-10)18(19,20)21)30-16(23-9)24-17(27)25-7-3-4-12(25)15(22)26/h5-6,8,12H,3-4,7H2,1-2H3,(H2,22,26)(H,23,24,27)/t12-/m0/s1
InChIKeyYLEDQBBRVSCHOM-LBPRGKRZSA-N
MW476.50 g/mol
LogP3.02
Rot. Bonds4

About (2S)-1-N-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide

(2S)-1-N-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide (PubChem CID 70682592) has the molecular formula C18H19F3N4O4S2 and a molecular weight of 476.50 g/mol. Its IUPAC name is (2S)-1-N-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-1-N-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
PubChem CID70682592
Molecular FormulaC18H19F3N4O4S2
Molecular Weight476.50 g/mol
Exact Mass476.08
IUPAC Name(2S)-1-N-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESCc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C18H19F3N4O4S2/c1-9-14(10-5-6-13(31(2,28)29)11(8-10)18(19,20)21)30-16(23-9)24-17(27)25-7-3-4-12(25)15(22)26/h5-6,8,12H,3-4,7H2,1-2H3,(H2,22,26)(H,23,24,27)/t12-/m0/s1
InChIKeyYLEDQBBRVSCHOM-LBPRGKRZSA-N
XLogP3.02
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(4-Methanesulfonyl-3-trifluoromethyl-phenyl)-4-methyl-thiazol-2-yl]-acetamide
CID 70684690
US10689339, Example 60
CID 130366219
(2S)-1-N-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 11418892
(2S)-1-N-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 70695189
1-N-[5-[4-methylsulfonyl-3-(2-propyl-3H-pyrrol-3-yl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 91801266
US10689339, Example 48
CID 130366175
2-(4-ethylsulfonylphenyl)-N-[(4S)-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide
CID 145713301
1-[(4-methylphenyl)sulfonyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prolinamide
CID 2948520
(2S)-N-[4-cyclopropyl-5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 164637463
2-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N,N-dimethylacetamide
CID 11154210
3-[[5-(3-Fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanamide
CID 11165502
1-(3-Methoxypropyl)-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea
CID 11190197

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-1-N-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide (CID 70682592) is (2S)-1-N-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-1-N-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-1-N-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide is Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-1-N-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is YLEDQBBRVSCHOM-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19F3N4O4S2/c1-9-14(10-5-6-13(31(2,28)29)11(8-10)18(19,20)21)30-16(23-9)24-17(27)25-7-3-4-12(25)15(22)26/h5-6,8,12H,3-4,7H2,1-2H3,(H2,22,26)(H,23,24,27)/t12-/m0/s1.
What are the key properties of (2S)-1-N-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
(2S)-1-N-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 476.50 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 70682592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).