1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,3-thiazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone

C16H24N4O2S — CID 97386807

IUPAC1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,3-thiazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1[C@H](CN(C)C)C[C@@H]2CN(C(=O)c3cscn3)CC[C@@H]21
InChIInChI=1S/C16H24N4O2S/c1-11(21)20-13(8-18(2)3)6-12-7-19(5-4-15(12)20)16(22)14-9-23-10-17-14/h9-10,12-13,15H,4-8H2,1-3H3/t12-,13+,15+/m1/s1
InChIKeyVHNPXDVBIKLMRY-IPYPFGDCSA-N
MW336.46 g/mol
LogP1.16
Rot. Bonds3

About 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,3-thiazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone

1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,3-thiazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (PubChem CID 97386807) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,3-thiazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,3-thiazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
PubChem CID97386807
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC Name1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,3-thiazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1[C@H](CN(C)C)C[C@@H]2CN(C(=O)c3cscn3)CC[C@@H]21
InChIInChI=1S/C16H24N4O2S/c1-11(21)20-13(8-18(2)3)6-12-7-19(5-4-15(12)20)16(22)14-9-23-10-17-14/h9-10,12-13,15H,4-8H2,1-3H3/t12-,13+,15+/m1/s1
InChIKeyVHNPXDVBIKLMRY-IPYPFGDCSA-N
XLogP1.16
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,3-thiazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone with MolForge

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Related Compounds

[4-(dimethylamino)piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
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[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 143704110
(4aR,8aS)-1-cyclopropyl-6-(1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 97239144
(3-propylpyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 115667248
(3,5-dimethylpiperidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 63038082
[3-(methylaminomethyl)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 63263187
[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 119105527
methyl 1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylate
CID 78925984
[(3R)-3-[4-(dimethylamino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 95845523
[(3R,4R)-3-methoxy-4-methylpiperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 124619868
[(3aR,6aS)-2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
CID 97402070
1-[(2R,3aR,7aS)-5-(furan-2-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 97386880

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,3-thiazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The IUPAC name of 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,3-thiazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (CID 97386807) is 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,3-thiazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,3-thiazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,3-thiazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is CC(=O)N1[C@H](CN(C)C)C[C@@H]2CN(C(=O)c3cscn3)CC[C@@H]21.
What is the InChIKey of 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,3-thiazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The InChIKey is VHNPXDVBIKLMRY-IPYPFGDCSA-N. The full InChI is InChI=1S/C16H24N4O2S/c1-11(21)20-13(8-18(2)3)6-12-7-19(5-4-15(12)20)16(22)14-9-23-10-17-14/h9-10,12-13,15H,4-8H2,1-3H3/t12-,13+,15+/m1/s1.
What are the key properties of 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,3-thiazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,3-thiazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone has a molecular weight of 336.46 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,3-thiazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is sourced from PubChem (CID 97386807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).