2-[(2S,3aR,7aS)-5-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole

C16H24N6S — CID 97460178

IUPAC2-[(2S,3aR,7aS)-5-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole
SMILESCC(C)N1CC[C@H]2[C@H](C[C@@H](Cn3cncn3)N2c2nccs2)C1
InChIInChI=1S/C16H24N6S/c1-12(2)20-5-3-15-13(8-20)7-14(9-21-11-17-10-19-21)22(15)16-18-4-6-23-16/h4,6,10-15H,3,5,7-9H2,1-2H3/t13-,14+,15+/m1/s1
InChIKeyBCOBOECHYTWNJW-ILXRZTDVSA-N
MW332.48 g/mol
LogP2.11
Rot. Bonds4

About 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole

2-[(2S,3aR,7aS)-5-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole (PubChem CID 97460178) has the molecular formula C16H24N6S and a molecular weight of 332.48 g/mol. Its IUPAC name is 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(2S,3aR,7aS)-5-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole
PubChem CID97460178
Molecular FormulaC16H24N6S
Molecular Weight332.48 g/mol
Exact Mass332.18
IUPAC Name2-[(2S,3aR,7aS)-5-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole
SMILESCC(C)N1CC[C@H]2[C@H](C[C@@H](Cn3cncn3)N2c2nccs2)C1
InChIInChI=1S/C16H24N6S/c1-12(2)20-5-3-15-13(8-20)7-14(9-21-11-17-10-19-21)22(15)16-18-4-6-23-16/h4,6,10-15H,3,5,7-9H2,1-2H3/t13-,14+,15+/m1/s1
InChIKeyBCOBOECHYTWNJW-ILXRZTDVSA-N
XLogP2.11
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole?
The IUPAC name of 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole (CID 97460178) is 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole?
The canonical SMILES for 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole is CC(C)N1CC[C@H]2[C@H](C[C@@H](Cn3cncn3)N2c2nccs2)C1.
What is the InChIKey of 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole?
The InChIKey is BCOBOECHYTWNJW-ILXRZTDVSA-N. The full InChI is InChI=1S/C16H24N6S/c1-12(2)20-5-3-15-13(8-20)7-14(9-21-11-17-10-19-21)22(15)16-18-4-6-23-16/h4,6,10-15H,3,5,7-9H2,1-2H3/t13-,14+,15+/m1/s1.
What are the key properties of 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole?
2-[(2S,3aR,7aS)-5-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole has a molecular weight of 332.48 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole is sourced from PubChem (CID 97460178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).