(3aR,6aS)-N-(1,1-dioxothian-4-yl)-2-(4-ethoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

C20H29N3O4S — CID 153372297

IUPAC(3aR,6aS)-N-(1,1-dioxothian-4-yl)-2-(4-ethoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESCCOc1ccc(N2C[C@H]3CN(C(=O)NC4CCS(=O)(=O)CC4)C[C@H]3C2)cc1
InChIInChI=1S/C20H29N3O4S/c1-2-27-19-5-3-18(4-6-19)22-11-15-13-23(14-16(15)12-22)20(24)21-17-7-9-28(25,26)10-8-17/h3-6,15-17H,2,7-14H2,1H3,(H,21,24)/t15-,16+
InChIKeyAHYZQGIYMVRICO-IYBDPMFKSA-N
MW407.54 g/mol
LogP1.74
Rot. Bonds4

About (3aR,6aS)-N-(1,1-dioxothian-4-yl)-2-(4-ethoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

(3aR,6aS)-N-(1,1-dioxothian-4-yl)-2-(4-ethoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 153372297) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is (3aR,6aS)-N-(1,1-dioxothian-4-yl)-2-(4-ethoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-N-(1,1-dioxothian-4-yl)-2-(4-ethoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
PubChem CID153372297
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Name(3aR,6aS)-N-(1,1-dioxothian-4-yl)-2-(4-ethoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESCCOc1ccc(N2C[C@H]3CN(C(=O)NC4CCS(=O)(=O)CC4)C[C@H]3C2)cc1
InChIInChI=1S/C20H29N3O4S/c1-2-27-19-5-3-18(4-6-19)22-11-15-13-23(14-16(15)12-22)20(24)21-17-7-9-28(25,26)10-8-17/h3-6,15-17H,2,7-14H2,1H3,(H,21,24)/t15-,16+
InChIKeyAHYZQGIYMVRICO-IYBDPMFKSA-N
XLogP1.74
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(3aR,6aS)-2-(4-ethoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;ethane
CID 153372258
5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 153372270
1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]urea
CID 108890802
N-cyclohexyl-4-[(4-ethoxybenzoyl)amino]piperidine-1-carboxamide
CID 3676198
1-bromo-4-ethoxybenzene;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;ethane;5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 163811476
N-cyclohexyl-4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
CID 29340665
1-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]ethanone
CID 83982048
(3R)-1-(4-ethoxyphenyl)pyrrolidin-3-ol
CID 95732309
[(3aR,6aS)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone
CID 148951973
2-(4-aminophenoxy)-N-(1,1-dioxothian-4-yl)acetamide
CID 61102889
N-[(4-ethoxyphenoxy)methyl]-3,5-dimethylpiperidine-1-carboxamide
CID 108890746
N-butyl-4-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 113103898

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-(1,1-dioxothian-4-yl)-2-(4-ethoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of (3aR,6aS)-N-(1,1-dioxothian-4-yl)-2-(4-ethoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (CID 153372297) is (3aR,6aS)-N-(1,1-dioxothian-4-yl)-2-(4-ethoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,6aS)-N-(1,1-dioxothian-4-yl)-2-(4-ethoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,6aS)-N-(1,1-dioxothian-4-yl)-2-(4-ethoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is CCOc1ccc(N2C[C@H]3CN(C(=O)NC4CCS(=O)(=O)CC4)C[C@H]3C2)cc1.
What is the InChIKey of (3aR,6aS)-N-(1,1-dioxothian-4-yl)-2-(4-ethoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The InChIKey is AHYZQGIYMVRICO-IYBDPMFKSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-2-27-19-5-3-18(4-6-19)22-11-15-13-23(14-16(15)12-22)20(24)21-17-7-9-28(25,26)10-8-17/h3-6,15-17H,2,7-14H2,1H3,(H,21,24)/t15-,16+.
What are the key properties of (3aR,6aS)-N-(1,1-dioxothian-4-yl)-2-(4-ethoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
(3aR,6aS)-N-(1,1-dioxothian-4-yl)-2-(4-ethoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-(1,1-dioxothian-4-yl)-2-(4-ethoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 153372297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).