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

C17H21N3OS2 — CID 97379312

IUPAC(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCc1nc(CN2C(=O)CC[C@@H]3[C@H]2CCN3Cc2ccsc2)cs1
InChIInChI=1S/C17H21N3OS2/c1-12-18-14(11-23-12)9-20-16-4-6-19(8-13-5-7-22-10-13)15(16)2-3-17(20)21/h5,7,10-11,15-16H,2-4,6,8-9H2,1H3/t15-,16-/m1/s1
InChIKeyCTKHSQNYGWIILR-HZPDHXFCSA-N
MW347.51 g/mol
LogP3.28
Rot. Bonds4

About (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)-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-(thiophen-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 97379312) has the molecular formula C17H21N3OS2 and a molecular weight of 347.51 g/mol. Its IUPAC name is (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)-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-(thiophen-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID97379312
Molecular FormulaC17H21N3OS2
Molecular Weight347.51 g/mol
Exact Mass347.11
IUPAC Name(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCc1nc(CN2C(=O)CC[C@@H]3[C@H]2CCN3Cc2ccsc2)cs1
InChIInChI=1S/C17H21N3OS2/c1-12-18-14(11-23-12)9-20-16-4-6-19(8-13-5-7-22-10-13)15(16)2-3-17(20)21/h5,7,10-11,15-16H,2-4,6,8-9H2,1H3/t15-,16-/m1/s1
InChIKeyCTKHSQNYGWIILR-HZPDHXFCSA-N
XLogP3.28
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyridin-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379320
(3aR,6aS)-1-benzyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458755
(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460876
(3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124817753
(3aR,6aS)-1-[(3-fluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458763
(3aR,7aR)-1-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460870
(3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 125250829
(3aR,7aR)-4-phenyl-1-(thiophen-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379352
1-(5-fluoropyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 134689555
(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-N-propan-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide
CID 125262393
(3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124814993
(3aS,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460955

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)-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-(thiophen-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 97379312) is (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)-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-(thiophen-3-ylmethyl)-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-(thiophen-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is Cc1nc(CN2C(=O)CC[C@@H]3[C@H]2CCN3Cc2ccsc2)cs1.
What is the InChIKey of (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is CTKHSQNYGWIILR-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H21N3OS2/c1-12-18-14(11-23-12)9-20-16-4-6-19(8-13-5-7-22-10-13)15(16)2-3-17(20)21/h5,7,10-11,15-16H,2-4,6,8-9H2,1H3/t15-,16-/m1/s1.
What are the key properties of (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)-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-(thiophen-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 347.51 g/mol, XLogP of 3.28, 4 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-(thiophen-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 97379312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).