(3aR,6aS)-5-(2-methyl-1,3-thiazole-4-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide

C17H17N5O3S — CID 131685967

IUPAC(3aR,6aS)-5-(2-methyl-1,3-thiazole-4-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
SMILESCc1nc(C(=O)N2C[C@@H]3C(C(=O)NCc4cccnc4)=NO[C@@H]3C2)cs1
InChIInChI=1S/C17H17N5O3S/c1-10-20-13(9-26-10)17(24)22-7-12-14(8-22)25-21-15(12)16(23)19-6-11-3-2-4-18-5-11/h2-5,9,12,14H,6-8H2,1H3,(H,19,23)/t12-,14+/m0/s1
InChIKeyKENXFHDHKCRPEV-GXTWGEPZSA-N
MW371.42 g/mol
LogP0.99
Rot. Bonds4

About (3aR,6aS)-5-(2-methyl-1,3-thiazole-4-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide

(3aR,6aS)-5-(2-methyl-1,3-thiazole-4-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide (PubChem CID 131685967) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is (3aR,6aS)-5-(2-methyl-1,3-thiazole-4-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-5-(2-methyl-1,3-thiazole-4-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
PubChem CID131685967
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC Name(3aR,6aS)-5-(2-methyl-1,3-thiazole-4-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
SMILESCc1nc(C(=O)N2C[C@@H]3C(C(=O)NCc4cccnc4)=NO[C@@H]3C2)cs1
InChIInChI=1S/C17H17N5O3S/c1-10-20-13(9-26-10)17(24)22-7-12-14(8-22)25-21-15(12)16(23)19-6-11-3-2-4-18-5-11/h2-5,9,12,14H,6-8H2,1H3,(H,19,23)/t12-,14+/m0/s1
InChIKeyKENXFHDHKCRPEV-GXTWGEPZSA-N
XLogP0.99
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,6aS)-5-(2-methyl-1,3-thiazole-4-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide with MolForge

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Related Compounds

5-(1-methylpyrazole-3-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
CID 134789430
(3aR,6aS)-5-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
CID 131686115
(2-methyl-1,3-thiazol-4-yl)-[(7R)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 124809043
2-propan-2-yl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 110694215
(2-methyl-1,3-thiazol-4-yl)-[2-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 131690678
(2-methyl-1,3-thiazol-4-yl)-[(3R)-3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 97197914
(2-methyl-1,3-thiazol-4-yl)-[8-(pyridin-3-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 131658059
(2-methyl-1,3-thiazol-4-yl)-[3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 72886278
(2-methyl-1,3-thiazol-4-yl)-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 70756393
4-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
CID 35512035
N-benzyl-2-(pyridin-3-ylmethylamino)-1,3-thiazole-4-carboxamide
CID 117089108
N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-3-carboxamide
CID 47290675

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(2-methyl-1,3-thiazole-4-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The IUPAC name of (3aR,6aS)-5-(2-methyl-1,3-thiazole-4-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide (CID 131685967) is (3aR,6aS)-5-(2-methyl-1,3-thiazole-4-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide.
What is the SMILES notation for (3aR,6aS)-5-(2-methyl-1,3-thiazole-4-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The canonical SMILES for (3aR,6aS)-5-(2-methyl-1,3-thiazole-4-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide is Cc1nc(C(=O)N2C[C@@H]3C(C(=O)NCc4cccnc4)=NO[C@@H]3C2)cs1.
What is the InChIKey of (3aR,6aS)-5-(2-methyl-1,3-thiazole-4-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The InChIKey is KENXFHDHKCRPEV-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-10-20-13(9-26-10)17(24)22-7-12-14(8-22)25-21-15(12)16(23)19-6-11-3-2-4-18-5-11/h2-5,9,12,14H,6-8H2,1H3,(H,19,23)/t12-,14+/m0/s1.
What are the key properties of (3aR,6aS)-5-(2-methyl-1,3-thiazole-4-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
(3aR,6aS)-5-(2-methyl-1,3-thiazole-4-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide has a molecular weight of 371.42 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(2-methyl-1,3-thiazole-4-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide is sourced from PubChem (CID 131685967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).