[(3aS,7aR)-2-(2-hydroxyethyl)-7a-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(thiadiazol-4-yl)methanone

C18H22N4O2S — CID 124522369

IUPAC[(3aS,7aR)-2-(2-hydroxyethyl)-7a-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(thiadiazol-4-yl)methanone
SMILESO=C(c1csnn1)N1CC[C@@]2(c3ccccc3)CN(CCO)C[C@H]2C1
InChIInChI=1S/C18H22N4O2S/c23-9-8-21-10-15-11-22(17(24)16-12-25-20-19-16)7-6-18(15,13-21)14-4-2-1-3-5-14/h1-5,12,15,23H,6-11,13H2/t15-,18-/m0/s1
InChIKeyYHHZOOYRORRPJZ-YJBOKZPZSA-N
MW358.47 g/mol
LogP1.25
Rot. Bonds4

About [(3aS,7aR)-2-(2-hydroxyethyl)-7a-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(thiadiazol-4-yl)methanone

[(3aS,7aR)-2-(2-hydroxyethyl)-7a-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(thiadiazol-4-yl)methanone (PubChem CID 124522369) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is [(3aS,7aR)-2-(2-hydroxyethyl)-7a-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(thiadiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,7aR)-2-(2-hydroxyethyl)-7a-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(thiadiazol-4-yl)methanone
PubChem CID124522369
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name[(3aS,7aR)-2-(2-hydroxyethyl)-7a-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(thiadiazol-4-yl)methanone
SMILESO=C(c1csnn1)N1CC[C@@]2(c3ccccc3)CN(CCO)C[C@H]2C1
InChIInChI=1S/C18H22N4O2S/c23-9-8-21-10-15-11-22(17(24)16-12-25-20-19-16)7-6-18(15,13-21)14-4-2-1-3-5-14/h1-5,12,15,23H,6-11,13H2/t15-,18-/m0/s1
InChIKeyYHHZOOYRORRPJZ-YJBOKZPZSA-N
XLogP1.25
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3aR,7aR)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(thiadiazol-4-yl)methanone
CID 124822780
[4-(2-hydroxyethyl)piperazin-1-yl]-(thiadiazol-4-yl)methanone
CID 61067356
1-[(3aR,7aS)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-3,3,3-trifluoropropan-1-one
CID 97404169
4-ethyl-1-(thiadiazole-4-carbonyl)piperidine-4-carboxylic acid
CID 65214766
2-[(3aS,7aS)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanol
CID 98779323
1,4-dioxa-8-azaspiro[4.5]decan-8-yl(thiadiazol-4-yl)methanone
CID 47325499
1-(thiadiazole-4-carbonyl)piperidine-3,4-dicarboxylic acid
CID 112567973
(3aR,6aR)-2-(2-hydroxyethyl)-5-(1-phenylcyclohexanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72870065
(3-ethyl-1-oxa-7-azaspiro[4.4]nonan-7-yl)-(thiadiazol-4-yl)methanone
CID 131687649
[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(thiadiazol-4-yl)methanone
CID 131688216
(4-chloropiperidin-1-yl)-(thiadiazol-4-yl)methanone
CID 65216412
(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(thiadiazol-4-yl)methanone
CID 71970205

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-2-(2-hydroxyethyl)-7a-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(thiadiazol-4-yl)methanone?
The IUPAC name of [(3aS,7aR)-2-(2-hydroxyethyl)-7a-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(thiadiazol-4-yl)methanone (CID 124522369) is [(3aS,7aR)-2-(2-hydroxyethyl)-7a-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(thiadiazol-4-yl)methanone.
What is the SMILES notation for [(3aS,7aR)-2-(2-hydroxyethyl)-7a-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(thiadiazol-4-yl)methanone?
The canonical SMILES for [(3aS,7aR)-2-(2-hydroxyethyl)-7a-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(thiadiazol-4-yl)methanone is O=C(c1csnn1)N1CC[C@@]2(c3ccccc3)CN(CCO)C[C@H]2C1.
What is the InChIKey of [(3aS,7aR)-2-(2-hydroxyethyl)-7a-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(thiadiazol-4-yl)methanone?
The InChIKey is YHHZOOYRORRPJZ-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H22N4O2S/c23-9-8-21-10-15-11-22(17(24)16-12-25-20-19-16)7-6-18(15,13-21)14-4-2-1-3-5-14/h1-5,12,15,23H,6-11,13H2/t15-,18-/m0/s1.
What are the key properties of [(3aS,7aR)-2-(2-hydroxyethyl)-7a-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(thiadiazol-4-yl)methanone?
[(3aS,7aR)-2-(2-hydroxyethyl)-7a-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(thiadiazol-4-yl)methanone has a molecular weight of 358.47 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-2-(2-hydroxyethyl)-7a-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(thiadiazol-4-yl)methanone is sourced from PubChem (CID 124522369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).