2,6-dichloro-4-methyl-1-oxido-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridin-1-ium-3-carboxamide

C26H33Cl2N5O5S — CID 59458044

IUPAC2,6-dichloro-4-methyl-1-oxido-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridin-1-ium-3-carboxamide
SMILESCc1cc(Cl)[n+]([O-])c(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CN2CCOC2=O)CC1
InChIInChI=1S/C26H33Cl2N5O5S/c1-17-13-21(27)33(37)24(28)23(17)25(35)29-7-3-18(2)30-8-4-20(5-9-30)32(14-19-6-12-39-16-19)22(34)15-31-10-11-38-26(31)36/h6,12-13,16,18,20H,3-5,7-11,14-15H2,1-2H3,(H,29,35)/t18-/m1/s1
InChIKeyQCZVOKMRLSSTDW-GOSISDBHSA-N
MW598.55 g/mol
LogP3.45
Rot. Bonds10

About 2,6-dichloro-4-methyl-1-oxido-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridin-1-ium-3-carboxamide

2,6-dichloro-4-methyl-1-oxido-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridin-1-ium-3-carboxamide (PubChem CID 59458044) has the molecular formula C26H33Cl2N5O5S and a molecular weight of 598.55 g/mol. Its IUPAC name is 2,6-dichloro-4-methyl-1-oxido-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name2,6-dichloro-4-methyl-1-oxido-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridin-1-ium-3-carboxamide
PubChem CID59458044
Molecular FormulaC26H33Cl2N5O5S
Molecular Weight598.55 g/mol
Exact Mass597.16
IUPAC Name2,6-dichloro-4-methyl-1-oxido-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridin-1-ium-3-carboxamide
SMILESCc1cc(Cl)[n+]([O-])c(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CN2CCOC2=O)CC1
InChIInChI=1S/C26H33Cl2N5O5S/c1-17-13-21(27)33(37)24(28)23(17)25(35)29-7-3-18(2)30-8-4-20(5-9-30)32(14-19-6-12-39-16-19)22(34)15-31-10-11-38-26(31)36/h6,12-13,16,18,20H,3-5,7-11,14-15H2,1-2H3,(H,29,35)/t18-/m1/s1
InChIKeyQCZVOKMRLSSTDW-GOSISDBHSA-N
XLogP3.45
TPSA109.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.55
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-methyl-1-oxido-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 2,6-dichloro-4-methyl-1-oxido-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridin-1-ium-3-carboxamide (CID 59458044) is 2,6-dichloro-4-methyl-1-oxido-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 2,6-dichloro-4-methyl-1-oxido-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 2,6-dichloro-4-methyl-1-oxido-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridin-1-ium-3-carboxamide is Cc1cc(Cl)[n+]([O-])c(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CN2CCOC2=O)CC1.
What is the InChIKey of 2,6-dichloro-4-methyl-1-oxido-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridin-1-ium-3-carboxamide?
The InChIKey is QCZVOKMRLSSTDW-GOSISDBHSA-N. The full InChI is InChI=1S/C26H33Cl2N5O5S/c1-17-13-21(27)33(37)24(28)23(17)25(35)29-7-3-18(2)30-8-4-20(5-9-30)32(14-19-6-12-39-16-19)22(34)15-31-10-11-38-26(31)36/h6,12-13,16,18,20H,3-5,7-11,14-15H2,1-2H3,(H,29,35)/t18-/m1/s1.
What are the key properties of 2,6-dichloro-4-methyl-1-oxido-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridin-1-ium-3-carboxamide?
2,6-dichloro-4-methyl-1-oxido-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridin-1-ium-3-carboxamide has a molecular weight of 598.55 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-methyl-1-oxido-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 59458044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).