2-[(2S,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide

C24H35N5O4S — CID 58085802

IUPAC2-[(2S,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
SMILESC[C@H]1CN(S(C)(=O)=O)C[C@H](C)N1c1nc2c(C(=O)NC3CC4CCCC(C3)N4C)cccc2o1
InChIInChI=1S/C24H35N5O4S/c1-15-13-28(34(4,31)32)14-16(2)29(15)24-26-22-20(9-6-10-21(22)33-24)23(30)25-17-11-18-7-5-8-19(12-17)27(18)3/h6,9-10,15-19H,5,7-8,11-14H2,1-4H3,(H,25,30)/t15-,16-,17?,18?,19?/m0/s1
InChIKeyPYFHMFUMPCWRAK-WLVUFLFXSA-N
MW489.64 g/mol
LogP2.43
Rot. Bonds4

About 2-[(2S,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide

2-[(2S,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide (PubChem CID 58085802) has the molecular formula C24H35N5O4S and a molecular weight of 489.64 g/mol. Its IUPAC name is 2-[(2S,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2S,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
PubChem CID58085802
Molecular FormulaC24H35N5O4S
Molecular Weight489.64 g/mol
Exact Mass489.24
IUPAC Name2-[(2S,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
SMILESC[C@H]1CN(S(C)(=O)=O)C[C@H](C)N1c1nc2c(C(=O)NC3CC4CCCC(C3)N4C)cccc2o1
InChIInChI=1S/C24H35N5O4S/c1-15-13-28(34(4,31)32)14-16(2)29(15)24-26-22-20(9-6-10-21(22)33-24)23(30)25-17-11-18-7-5-8-19(12-17)27(18)3/h6,9-10,15-19H,5,7-8,11-14H2,1-4H3,(H,25,30)/t15-,16-,17?,18?,19?/m0/s1
InChIKeyPYFHMFUMPCWRAK-WLVUFLFXSA-N
XLogP2.43
TPSA98.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide?
The IUPAC name of 2-[(2S,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide (CID 58085802) is 2-[(2S,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for 2-[(2S,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for 2-[(2S,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide is C[C@H]1CN(S(C)(=O)=O)C[C@H](C)N1c1nc2c(C(=O)NC3CC4CCCC(C3)N4C)cccc2o1.
What is the InChIKey of 2-[(2S,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide?
The InChIKey is PYFHMFUMPCWRAK-WLVUFLFXSA-N. The full InChI is InChI=1S/C24H35N5O4S/c1-15-13-28(34(4,31)32)14-16(2)29(15)24-26-22-20(9-6-10-21(22)33-24)23(30)25-17-11-18-7-5-8-19(12-17)27(18)3/h6,9-10,15-19H,5,7-8,11-14H2,1-4H3,(H,25,30)/t15-,16-,17?,18?,19?/m0/s1.
What are the key properties of 2-[(2S,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide?
2-[(2S,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide has a molecular weight of 489.64 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 58085802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).