(3R,7aS)-7a-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C19H22F3N3O3S — CID 30825440

IUPAC(3R,7aS)-7a-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC[C@]12CCC(=O)N1[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)CS2
InChIInChI=1S/C19H22F3N3O3S/c1-18-5-4-16(26)25(18)15(11-29-18)17(27)23-13-10-12(19(20,21)22)2-3-14(13)24-6-8-28-9-7-24/h2-3,10,15H,4-9,11H2,1H3,(H,23,27)/t15-,18-/m0/s1
InChIKeyBQPONQOFTKTVRG-YJBOKZPZSA-N
MW429.46 g/mol
LogP2.93
Rot. Bonds3

About (3R,7aS)-7a-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

(3R,7aS)-7a-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 30825440) has the molecular formula C19H22F3N3O3S and a molecular weight of 429.46 g/mol. Its IUPAC name is (3R,7aS)-7a-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3R,7aS)-7a-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID30825440
Molecular FormulaC19H22F3N3O3S
Molecular Weight429.46 g/mol
Exact Mass429.13
IUPAC Name(3R,7aS)-7a-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC[C@]12CCC(=O)N1[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)CS2
InChIInChI=1S/C19H22F3N3O3S/c1-18-5-4-16(26)25(18)15(11-29-18)17(27)23-13-10-12(19(20,21)22)2-3-14(13)24-6-8-28-9-7-24/h2-3,10,15H,4-9,11H2,1H3,(H,23,27)/t15-,18-/m0/s1
InChIKeyBQPONQOFTKTVRG-YJBOKZPZSA-N
XLogP2.93
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 2418420
trans-(1R,2R)-2-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 26873317
7a-methyl-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 55329531
N-(2,5-difluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42909172
7a-methyl-5-oxo-N-[2-(trifluoromethylsulfanyl)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 86991780
7a-methyl-5-oxo-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 16579311
2-[4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]phenyl]-2-methylpropanoic acid
CID 119253803
(3S,7aR)-N-(2-chloro-4-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8885874
1-tert-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea
CID 78786583
(3S,7aS)-N-(2,3-dimethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8714196
1-ethylsulfonyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 55394229
(3R,7aR)-N-(3-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 40986865

Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-7a-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3R,7aS)-7a-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 30825440) is (3R,7aS)-7a-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3R,7aS)-7a-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3R,7aS)-7a-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is C[C@]12CCC(=O)N1[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)CS2.
What is the InChIKey of (3R,7aS)-7a-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is BQPONQOFTKTVRG-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H22F3N3O3S/c1-18-5-4-16(26)25(18)15(11-29-18)17(27)23-13-10-12(19(20,21)22)2-3-14(13)24-6-8-28-9-7-24/h2-3,10,15H,4-9,11H2,1H3,(H,23,27)/t15-,18-/m0/s1.
What are the key properties of (3R,7aS)-7a-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3R,7aS)-7a-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 429.46 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-7a-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 30825440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).