(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

C16H24N4O2S — CID 125262393

IUPAC(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
SMILESCc1nc(CN2C(=O)CC[C@@H]3[C@H]2CCN3C(=O)NC(C)C)cs1
InChIInChI=1S/C16H24N4O2S/c1-10(2)17-16(22)19-7-6-14-13(19)4-5-15(21)20(14)8-12-9-23-11(3)18-12/h9-10,13-14H,4-8H2,1-3H3,(H,17,22)/t13-,14-/m1/s1
InChIKeyZWLNAJPWUJHZTP-ZIAGYGMSSA-N
MW336.46 g/mol
LogP2.13
Rot. Bonds3

About (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

(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 (PubChem CID 125262393) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125262393
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC Name(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
SMILESCc1nc(CN2C(=O)CC[C@@H]3[C@H]2CCN3C(=O)NC(C)C)cs1
InChIInChI=1S/C16H24N4O2S/c1-10(2)17-16(22)19-7-6-14-13(19)4-5-15(21)20(14)8-12-9-23-11(3)18-12/h9-10,13-14H,4-8H2,1-3H3,(H,17,22)/t13-,14-/m1/s1
InChIKeyZWLNAJPWUJHZTP-ZIAGYGMSSA-N
XLogP2.13
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(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
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]-1-(thiophen-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379312
(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)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124806845
1-(3-methyl-1,2-oxazole-4-carbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 134078163
(3aS,7aS)-5-oxo-4-phenyl-N-propan-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide
CID 97460952
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]piperazine-1-carboxamide
CID 94031393
(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
2-[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78803722
1-cyclopropyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propan-2-ylurea
CID 110747823

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(CN2C(=O)CC[C@@H]3[C@H]2CCN3C(=O)NC(C)C)cs1.
What is the InChIKey of (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?
The InChIKey is ZWLNAJPWUJHZTP-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H24N4O2S/c1-10(2)17-16(22)19-7-6-14-13(19)4-5-15(21)20(14)8-12-9-23-11(3)18-12/h9-10,13-14H,4-8H2,1-3H3,(H,17,22)/t13-,14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 336.46 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125262393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).