(1S,6R)-9-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

C16H22N4O2S — CID 50976482

IUPAC(1S,6R)-9-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESO=C1C[C@H]2CC[C@@H](CN1)N2C(=O)c1cnc(CN2CCCC2)s1
InChIInChI=1S/C16H22N4O2S/c21-14-7-11-3-4-12(8-17-14)20(11)16(22)13-9-18-15(23-13)10-19-5-1-2-6-19/h9,11-12H,1-8,10H2,(H,17,21)/t11-,12+/m1/s1
InChIKeyZUCZAPKXLGNWMB-NEPJUHHUSA-N
MW334.45 g/mol
LogP1.23
Rot. Bonds3

About (1S,6R)-9-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

(1S,6R)-9-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (PubChem CID 50976482) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is (1S,6R)-9-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name(1S,6R)-9-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
PubChem CID50976482
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name(1S,6R)-9-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESO=C1C[C@H]2CC[C@@H](CN1)N2C(=O)c1cnc(CN2CCCC2)s1
InChIInChI=1S/C16H22N4O2S/c21-14-7-11-3-4-12(8-17-14)20(11)16(22)13-9-18-15(23-13)10-19-5-1-2-6-19/h9,11-12H,1-8,10H2,(H,17,21)/t11-,12+/m1/s1
InChIKeyZUCZAPKXLGNWMB-NEPJUHHUSA-N
XLogP1.23
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-9-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The IUPAC name of (1S,6R)-9-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (CID 50976482) is (1S,6R)-9-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for (1S,6R)-9-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for (1S,6R)-9-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is O=C1C[C@H]2CC[C@@H](CN1)N2C(=O)c1cnc(CN2CCCC2)s1.
What is the InChIKey of (1S,6R)-9-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The InChIKey is ZUCZAPKXLGNWMB-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H22N4O2S/c21-14-7-11-3-4-12(8-17-14)20(11)16(22)13-9-18-15(23-13)10-19-5-1-2-6-19/h9,11-12H,1-8,10H2,(H,17,21)/t11-,12+/m1/s1.
What are the key properties of (1S,6R)-9-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
(1S,6R)-9-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one has a molecular weight of 334.45 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-9-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 50976482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).