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

C16H26N4S — CID 98777364

IUPAC2-[(2S,3aR,7aS)-5-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole
SMILESCN1CC[C@H]2[C@H](C[C@@H](CN3CCCC3)N2c2nccs2)C1
InChIInChI=1S/C16H26N4S/c1-18-8-4-15-13(11-18)10-14(12-19-6-2-3-7-19)20(15)16-17-5-9-21-16/h5,9,13-15H,2-4,6-8,10-12H2,1H3/t13-,14+,15+/m1/s1
InChIKeySMOMDICIHTXCCV-ILXRZTDVSA-N
MW306.48 g/mol
LogP2.14
Rot. Bonds3

About 2-[(2S,3aR,7aS)-5-methyl-2-(pyrrolidin-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-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole (PubChem CID 98777364) has the molecular formula C16H26N4S and a molecular weight of 306.48 g/mol. Its IUPAC name is 2-[(2S,3aR,7aS)-5-methyl-2-(pyrrolidin-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-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole
PubChem CID98777364
Molecular FormulaC16H26N4S
Molecular Weight306.48 g/mol
Exact Mass306.19
IUPAC Name2-[(2S,3aR,7aS)-5-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole
SMILESCN1CC[C@H]2[C@H](C[C@@H](CN3CCCC3)N2c2nccs2)C1
InChIInChI=1S/C16H26N4S/c1-18-8-4-15-13(11-18)10-14(12-19-6-2-3-7-19)20(15)16-17-5-9-21-16/h5,9,13-15H,2-4,6-8,10-12H2,1H3/t13-,14+,15+/m1/s1
InChIKeySMOMDICIHTXCCV-ILXRZTDVSA-N
XLogP2.14
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(2S,3aR,7aS)-5-methyl-2-(pyrrolidin-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-methyl-2-(pyrrolidin-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-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole (CID 98777364) is 2-[(2S,3aR,7aS)-5-methyl-2-(pyrrolidin-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-methyl-2-(pyrrolidin-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-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole is CN1CC[C@H]2[C@H](C[C@@H](CN3CCCC3)N2c2nccs2)C1.
What is the InChIKey of 2-[(2S,3aR,7aS)-5-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole?
The InChIKey is SMOMDICIHTXCCV-ILXRZTDVSA-N. The full InChI is InChI=1S/C16H26N4S/c1-18-8-4-15-13(11-18)10-14(12-19-6-2-3-7-19)20(15)16-17-5-9-21-16/h5,9,13-15H,2-4,6-8,10-12H2,1H3/t13-,14+,15+/m1/s1.
What are the key properties of 2-[(2S,3aR,7aS)-5-methyl-2-(pyrrolidin-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-methyl-2-(pyrrolidin-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 306.48 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aR,7aS)-5-methyl-2-(pyrrolidin-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 98777364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).