N-[(2R,3S)-2-[[4-[7-(2-oxoethoxy)imidazo[1,2-a]pyrimidin-6-yl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide

C21H31N5O5S — CID 166146038

IUPACN-[(2R,3S)-2-[[4-[7-(2-oxoethoxy)imidazo[1,2-a]pyrimidin-6-yl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN[C@H]1COC1CCC(c2cn3ccnc3nc2OCC=O)CC1
InChIInChI=1S/C21H31N5O5S/c1-32(28,29)25-18-3-2-8-22-19(18)14-31-16-6-4-15(5-7-16)17-13-26-10-9-23-21(26)24-20(17)30-12-11-27/h9-11,13,15-16,18-19,22,25H,2-8,12,14H2,1H3/t15?,16?,18-,19-/m0/s1
InChIKeyVULKDOUBWJVNQQ-VHZYLWGESA-N
MW465.58 g/mol
LogP1.02
Rot. Bonds9

About N-[(2R,3S)-2-[[4-[7-(2-oxoethoxy)imidazo[1,2-a]pyrimidin-6-yl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide

N-[(2R,3S)-2-[[4-[7-(2-oxoethoxy)imidazo[1,2-a]pyrimidin-6-yl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide (PubChem CID 166146038) has the molecular formula C21H31N5O5S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-[(2R,3S)-2-[[4-[7-(2-oxoethoxy)imidazo[1,2-a]pyrimidin-6-yl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-2-[[4-[7-(2-oxoethoxy)imidazo[1,2-a]pyrimidin-6-yl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
PubChem CID166146038
Molecular FormulaC21H31N5O5S
Molecular Weight465.58 g/mol
Exact Mass465.20
IUPAC NameN-[(2R,3S)-2-[[4-[7-(2-oxoethoxy)imidazo[1,2-a]pyrimidin-6-yl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN[C@H]1COC1CCC(c2cn3ccnc3nc2OCC=O)CC1
InChIInChI=1S/C21H31N5O5S/c1-32(28,29)25-18-3-2-8-22-19(18)14-31-16-6-4-15(5-7-16)17-13-26-10-9-23-21(26)24-20(17)30-12-11-27/h9-11,13,15-16,18-19,22,25H,2-8,12,14H2,1H3/t15?,16?,18-,19-/m0/s1
InChIKeyVULKDOUBWJVNQQ-VHZYLWGESA-N
XLogP1.02
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-[[4-[7-(2-oxoethoxy)imidazo[1,2-a]pyrimidin-6-yl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-2-[[4-[7-(2-oxoethoxy)imidazo[1,2-a]pyrimidin-6-yl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide (CID 166146038) is N-[(2R,3S)-2-[[4-[7-(2-oxoethoxy)imidazo[1,2-a]pyrimidin-6-yl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-2-[[4-[7-(2-oxoethoxy)imidazo[1,2-a]pyrimidin-6-yl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-2-[[4-[7-(2-oxoethoxy)imidazo[1,2-a]pyrimidin-6-yl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCCN[C@H]1COC1CCC(c2cn3ccnc3nc2OCC=O)CC1.
What is the InChIKey of N-[(2R,3S)-2-[[4-[7-(2-oxoethoxy)imidazo[1,2-a]pyrimidin-6-yl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is VULKDOUBWJVNQQ-VHZYLWGESA-N. The full InChI is InChI=1S/C21H31N5O5S/c1-32(28,29)25-18-3-2-8-22-19(18)14-31-16-6-4-15(5-7-16)17-13-26-10-9-23-21(26)24-20(17)30-12-11-27/h9-11,13,15-16,18-19,22,25H,2-8,12,14H2,1H3/t15?,16?,18-,19-/m0/s1.
What are the key properties of N-[(2R,3S)-2-[[4-[7-(2-oxoethoxy)imidazo[1,2-a]pyrimidin-6-yl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
N-[(2R,3S)-2-[[4-[7-(2-oxoethoxy)imidazo[1,2-a]pyrimidin-6-yl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide has a molecular weight of 465.58 g/mol, XLogP of 1.02, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2-[[4-[7-(2-oxoethoxy)imidazo[1,2-a]pyrimidin-6-yl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 166146038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).