N-(1-methylpyrazol-3-yl)-2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

C14H23N5O3S — CID 70734976

IUPACN-(1-methylpyrazol-3-yl)-2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
SMILESCn1ccc(NC(=O)CN2C[C@H]3CC[C@@H]2CN(S(C)(=O)=O)C3)n1
InChIInChI=1S/C14H23N5O3S/c1-17-6-5-13(16-17)15-14(20)10-18-7-11-3-4-12(18)9-19(8-11)23(2,21)22/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,15,16,20)/t11-,12-/m1/s1
InChIKeyNBJJSXKPIIUCMF-VXGBXAGGSA-N
MW341.44 g/mol
LogP-0.29
Rot. Bonds4

About N-(1-methylpyrazol-3-yl)-2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

N-(1-methylpyrazol-3-yl)-2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide (PubChem CID 70734976) has the molecular formula C14H23N5O3S and a molecular weight of 341.44 g/mol. Its IUPAC name is N-(1-methylpyrazol-3-yl)-2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide.

Molecular Properties

Compound NameN-(1-methylpyrazol-3-yl)-2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
PubChem CID70734976
Molecular FormulaC14H23N5O3S
Molecular Weight341.44 g/mol
Exact Mass341.15
IUPAC NameN-(1-methylpyrazol-3-yl)-2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
SMILESCn1ccc(NC(=O)CN2C[C@H]3CC[C@@H]2CN(S(C)(=O)=O)C3)n1
InChIInChI=1S/C14H23N5O3S/c1-17-6-5-13(16-17)15-14(20)10-18-7-11-3-4-12(18)9-19(8-11)23(2,21)22/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,15,16,20)/t11-,12-/m1/s1
InChIKeyNBJJSXKPIIUCMF-VXGBXAGGSA-N
XLogP-0.29
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylpyrazol-3-yl)-2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide?
The IUPAC name of N-(1-methylpyrazol-3-yl)-2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide (CID 70734976) is N-(1-methylpyrazol-3-yl)-2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide.
What is the SMILES notation for N-(1-methylpyrazol-3-yl)-2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide?
The canonical SMILES for N-(1-methylpyrazol-3-yl)-2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide is Cn1ccc(NC(=O)CN2C[C@H]3CC[C@@H]2CN(S(C)(=O)=O)C3)n1.
What is the InChIKey of N-(1-methylpyrazol-3-yl)-2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide?
The InChIKey is NBJJSXKPIIUCMF-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H23N5O3S/c1-17-6-5-13(16-17)15-14(20)10-18-7-11-3-4-12(18)9-19(8-11)23(2,21)22/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,15,16,20)/t11-,12-/m1/s1.
What are the key properties of N-(1-methylpyrazol-3-yl)-2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide?
N-(1-methylpyrazol-3-yl)-2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide has a molecular weight of 341.44 g/mol, XLogP of -0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpyrazol-3-yl)-2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide is sourced from PubChem (CID 70734976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).