(2S,3aS,6aS)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

C14H22N4O3S2 — CID 124805279

IUPAC(2S,3aS,6aS)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H]2CN(Cc3csc(C)n3)C[C@H]2N1S(C)(=O)=O
InChIInChI=1S/C14H22N4O3S2/c1-9-16-11(8-22-9)6-17-5-10-4-12(14(19)15-2)18(13(10)7-17)23(3,20)21/h8,10,12-13H,4-7H2,1-3H3,(H,15,19)/t10-,12-,13+/m0/s1
InChIKeyZHXGYPWWQAAQIR-WCFLWFBJSA-N
MW358.49 g/mol
LogP0.03
Rot. Bonds4

About (2S,3aS,6aS)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

(2S,3aS,6aS)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (PubChem CID 124805279) has the molecular formula C14H22N4O3S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is (2S,3aS,6aS)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,6aS)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
PubChem CID124805279
Molecular FormulaC14H22N4O3S2
Molecular Weight358.49 g/mol
Exact Mass358.11
IUPAC Name(2S,3aS,6aS)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H]2CN(Cc3csc(C)n3)C[C@H]2N1S(C)(=O)=O
InChIInChI=1S/C14H22N4O3S2/c1-9-16-11(8-22-9)6-17-5-10-4-12(14(19)15-2)18(13(10)7-17)23(3,20)21/h8,10,12-13H,4-7H2,1-3H3,(H,15,19)/t10-,12-,13+/m0/s1
InChIKeyZHXGYPWWQAAQIR-WCFLWFBJSA-N
XLogP0.03
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3aR,6aR)-N-methyl-5-[(5-methylfuran-2-yl)methyl]-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155861363
(2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 127023931
2-methyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole;hydrochloride
CID 90485341
N-[(3R,4R)-4-hydroxy-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 110133078
1-[(3aR,8aS)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-2-methylprop-2-en-1-one
CID 155877266
4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-methyl-1,3-thiazole;hydrochloride
CID 120661028
(3S)-N-cyclopropyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-sulfonamide
CID 97326138
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CID 63251974
[3-(methylamino)piperidin-1-yl]-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanone
CID 119489323
1-(1-methylsulfonylpiperidin-3-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 79604712
(5-cyclopropyl-1,2-oxazol-3-yl)-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 131681838
4-[[(3aS,8aR)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]methyl]-2-methyl-1,3-thiazole
CID 155877144

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The IUPAC name of (2S,3aS,6aS)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (CID 124805279) is (2S,3aS,6aS)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.
What is the SMILES notation for (2S,3aS,6aS)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The canonical SMILES for (2S,3aS,6aS)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is CNC(=O)[C@@H]1C[C@H]2CN(Cc3csc(C)n3)C[C@H]2N1S(C)(=O)=O.
What is the InChIKey of (2S,3aS,6aS)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The InChIKey is ZHXGYPWWQAAQIR-WCFLWFBJSA-N. The full InChI is InChI=1S/C14H22N4O3S2/c1-9-16-11(8-22-9)6-17-5-10-4-12(14(19)15-2)18(13(10)7-17)23(3,20)21/h8,10,12-13H,4-7H2,1-3H3,(H,15,19)/t10-,12-,13+/m0/s1.
What are the key properties of (2S,3aS,6aS)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
(2S,3aS,6aS)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide has a molecular weight of 358.49 g/mol, XLogP of 0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 124805279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).