[(3aS,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone

C17H18N6OS — CID 157016386

IUPAC[(3aS,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone
SMILESO=C(c1ccc2cn[nH]c2n1)N1CC[C@H]2[C@@H]1CCN2Cc1nccs1
InChIInChI=1S/C17H18N6OS/c24-17(12-2-1-11-9-19-21-16(11)20-12)23-7-4-13-14(23)3-6-22(13)10-15-18-5-8-25-15/h1-2,5,8-9,13-14H,3-4,6-7,10H2,(H,19,20,21)/t13-,14-/m0/s1
InChIKeyKLGBRRWCPDZXNH-KBPBESRZSA-N
MW354.44 g/mol
LogP1.90
Rot. Bonds3

About [(3aS,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone

[(3aS,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone (PubChem CID 157016386) has the molecular formula C17H18N6OS and a molecular weight of 354.44 g/mol. Its IUPAC name is [(3aS,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone
PubChem CID157016386
Molecular FormulaC17H18N6OS
Molecular Weight354.44 g/mol
Exact Mass354.13
IUPAC Name[(3aS,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone
SMILESO=C(c1ccc2cn[nH]c2n1)N1CC[C@H]2[C@@H]1CCN2Cc1nccs1
InChIInChI=1S/C17H18N6OS/c24-17(12-2-1-11-9-19-21-16(11)20-12)23-7-4-13-14(23)3-6-22(13)10-15-18-5-8-25-15/h1-2,5,8-9,13-14H,3-4,6-7,10H2,(H,19,20,21)/t13-,14-/m0/s1
InChIKeyKLGBRRWCPDZXNH-KBPBESRZSA-N
XLogP1.90
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aS,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone with MolForge

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Related Compounds

2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155838989
2-[(3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;tris(2,2,2-trifluoroacetic acid)
CID 155840586
2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole
CID 97459042
[(3aS,6aR)-1-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone
CID 97459133
(3aR,7aR)-4-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155861682
(3aR,7aR)-4-(pyridin-3-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124792433
2-[(3aR,6aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide
CID 124810251
2-[(2-piperidin-4-ylpiperidin-1-yl)methyl]-1,3-thiazole
CID 175660162
[(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone
CID 97380274
[(3aS,5S,7aS)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
CID 124787834
[(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
CID 97380196
[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-methylthiophen-2-yl)methanone
CID 97458979

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone?
The IUPAC name of [(3aS,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone (CID 157016386) is [(3aS,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone?
The canonical SMILES for [(3aS,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone is O=C(c1ccc2cn[nH]c2n1)N1CC[C@H]2[C@@H]1CCN2Cc1nccs1.
What is the InChIKey of [(3aS,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone?
The InChIKey is KLGBRRWCPDZXNH-KBPBESRZSA-N. The full InChI is InChI=1S/C17H18N6OS/c24-17(12-2-1-11-9-19-21-16(11)20-12)23-7-4-13-14(23)3-6-22(13)10-15-18-5-8-25-15/h1-2,5,8-9,13-14H,3-4,6-7,10H2,(H,19,20,21)/t13-,14-/m0/s1.
What are the key properties of [(3aS,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone?
[(3aS,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone has a molecular weight of 354.44 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone is sourced from PubChem (CID 157016386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).