N-[4-[5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-4-oxofuro[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide

C22H27N5O5S — CID 86299394

IUPACN-[4-[5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-4-oxofuro[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2cn(C)c(=O)c3cc(CN4CCN(S(C)(=O)=O)C[C@H]4C)oc23)ccn1
InChIInChI=1S/C22H27N5O5S/c1-14-11-27(33(4,30)31)8-7-26(14)12-17-10-18-21(32-17)19(13-25(3)22(18)29)16-5-6-23-20(9-16)24-15(2)28/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3,(H,23,24,28)/t14-/m1/s1
InChIKeyMCTBSAVNHXJNFR-CQSZACIVSA-N
MW473.56 g/mol
LogP1.62
Rot. Bonds5

About N-[4-[5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-4-oxofuro[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide

N-[4-[5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-4-oxofuro[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide (PubChem CID 86299394) has the molecular formula C22H27N5O5S and a molecular weight of 473.56 g/mol. Its IUPAC name is N-[4-[5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-4-oxofuro[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-4-oxofuro[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide
PubChem CID86299394
Molecular FormulaC22H27N5O5S
Molecular Weight473.56 g/mol
Exact Mass473.17
IUPAC NameN-[4-[5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-4-oxofuro[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2cn(C)c(=O)c3cc(CN4CCN(S(C)(=O)=O)C[C@H]4C)oc23)ccn1
InChIInChI=1S/C22H27N5O5S/c1-14-11-27(33(4,30)31)8-7-26(14)12-17-10-18-21(32-17)19(13-25(3)22(18)29)16-5-6-23-20(9-16)24-15(2)28/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3,(H,23,24,28)/t14-/m1/s1
InChIKeyMCTBSAVNHXJNFR-CQSZACIVSA-N
XLogP1.62
TPSA117.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-4-oxofuro[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-4-oxofuro[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide (CID 86299394) is N-[4-[5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-4-oxofuro[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-4-oxofuro[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-4-oxofuro[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(-c2cn(C)c(=O)c3cc(CN4CCN(S(C)(=O)=O)C[C@H]4C)oc23)ccn1.
What is the InChIKey of N-[4-[5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-4-oxofuro[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide?
The InChIKey is MCTBSAVNHXJNFR-CQSZACIVSA-N. The full InChI is InChI=1S/C22H27N5O5S/c1-14-11-27(33(4,30)31)8-7-26(14)12-17-10-18-21(32-17)19(13-25(3)22(18)29)16-5-6-23-20(9-16)24-15(2)28/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3,(H,23,24,28)/t14-/m1/s1.
What are the key properties of N-[4-[5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-4-oxofuro[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide?
N-[4-[5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-4-oxofuro[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide has a molecular weight of 473.56 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-4-oxofuro[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 86299394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).