(3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide

C23H28N8O3S — CID 164791257

IUPAC(3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
SMILES[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1C[C@@H]2CN(C(=O)Nc3nc(OCC(C)(C)O)ns3)C[C@@H]2C1
InChIInChI=1S/C23H28N8O3S/c1-23(2,33)12-34-20-27-21(35-29-20)28-22(32)31-10-13-7-15(8-14(13)11-31)30(4)18-16-5-6-25-19(16)26-9-17(18)24-3/h5-6,9,13-15,33H,7-8,10-12H2,1-2,4H3,(H,25,26)(H,27,28,29,32)/t13-,14+,15?
InChIKeyAQNPAOVKXPXOMG-YIONKMFJSA-N
MW496.60 g/mol
LogP3.49
Rot. Bonds6

About (3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide

(3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide (PubChem CID 164791257) has the molecular formula C23H28N8O3S and a molecular weight of 496.60 g/mol. Its IUPAC name is (3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
PubChem CID164791257
Molecular FormulaC23H28N8O3S
Molecular Weight496.60 g/mol
Exact Mass496.20
IUPAC Name(3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
SMILES[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1C[C@@H]2CN(C(=O)Nc3nc(OCC(C)(C)O)ns3)C[C@@H]2C1
InChIInChI=1S/C23H28N8O3S/c1-23(2,33)12-34-20-27-21(35-29-20)28-22(32)31-10-13-7-15(8-14(13)11-31)30(4)18-16-5-6-25-19(16)26-9-17(18)24-3/h5-6,9,13-15,33H,7-8,10-12H2,1-2,4H3,(H,25,26)(H,27,28,29,32)/t13-,14+,15?
InChIKeyAQNPAOVKXPXOMG-YIONKMFJSA-N
XLogP3.49
TPSA123.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide with MolForge

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Related Compounds

(3aR,6aS)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 155108812
(3aR,6aS)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;bis((3aS,6aR)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(3-oxo-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);molecular hydrogen;hydrobromide
CID 165071091
(3aS,6aR)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 135299955
(3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one;(2R)-1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-3-methylbutan-1-one;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one;phenyl (3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 159051288
(7aR)-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxamide
CID 126569946
CID 165036355
CID 165036355
(3aR)-N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 135191172
(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 164791248
(3aS,6aR)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-[(dimethylamino)methyl]-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 155108940
5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 78136864
5-[2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 123893594
N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis((3aR,6aS)-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);methane;3-methoxy-1,2,4-thiadiazol-5-amine;phenyl carbonochloridate;phenyl 2-(3-methoxy-1,2,4-thiadiazol-5-yl)acetate;hydrochloride
CID 159081118

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The IUPAC name of (3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide (CID 164791257) is (3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide.
What is the SMILES notation for (3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The canonical SMILES for (3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide is [C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1C[C@@H]2CN(C(=O)Nc3nc(OCC(C)(C)O)ns3)C[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The InChIKey is AQNPAOVKXPXOMG-YIONKMFJSA-N. The full InChI is InChI=1S/C23H28N8O3S/c1-23(2,33)12-34-20-27-21(35-29-20)28-22(32)31-10-13-7-15(8-14(13)11-31)30(4)18-16-5-6-25-19(16)26-9-17(18)24-3/h5-6,9,13-15,33H,7-8,10-12H2,1-2,4H3,(H,25,26)(H,27,28,29,32)/t13-,14+,15?.
What are the key properties of (3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
(3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide has a molecular weight of 496.60 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide is sourced from PubChem (CID 164791257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).