(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

C18H25N3O3S — CID 97379333

IUPAC(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCc1nc(CN2C(=O)CC[C@@H]3[C@H]2CCN3C(=O)C2CCOCC2)cs1
InChIInChI=1S/C18H25N3O3S/c1-12-19-14(11-25-12)10-21-16-4-7-20(15(16)2-3-17(21)22)18(23)13-5-8-24-9-6-13/h11,13,15-16H,2-10H2,1H3/t15-,16-/m1/s1
InChIKeyFRMKTQTUFNGVAD-HZPDHXFCSA-N
MW363.48 g/mol
LogP1.97
Rot. Bonds3

About (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 97379333) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID97379333
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCc1nc(CN2C(=O)CC[C@@H]3[C@H]2CCN3C(=O)C2CCOCC2)cs1
InChIInChI=1S/C18H25N3O3S/c1-12-19-14(11-25-12)10-21-16-4-7-20(15(16)2-3-17(21)22)18(23)13-5-8-24-9-6-13/h11,13,15-16H,2-10H2,1H3/t15-,16-/m1/s1
InChIKeyFRMKTQTUFNGVAD-HZPDHXFCSA-N
XLogP1.97
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 97379333) is (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is Cc1nc(CN2C(=O)CC[C@@H]3[C@H]2CCN3C(=O)C2CCOCC2)cs1.
What is the InChIKey of (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is FRMKTQTUFNGVAD-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-12-19-14(11-25-12)10-21-16-4-7-20(15(16)2-3-17(21)22)18(23)13-5-8-24-9-6-13/h11,13,15-16H,2-10H2,1H3/t15-,16-/m1/s1.
What are the key properties of (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 363.48 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 97379333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).