CID 163768105

C23H41N4O5S- — CID 163768105

IUPAC—
SMILESCC(C)(C)OC(=O)CC(CCCC1CCCCC1)c1nc(CN/[S-](=O)=[N+](\[O-])C(C)(C)C)no1
InChIInChI=1S/C23H41N4O5S/c1-22(2,3)27(29)33(30)24-16-19-25-21(32-26-19)18(15-20(28)31-23(4,5)6)14-10-13-17-11-8-7-9-12-17/h17-18H,7-16H2,1-6H3,(H,24,30)/q-1
InChIKeyHVXKJGGVKRDAHN-UHFFFAOYSA-N
MW485.67 g/mol
LogP5.10
Rot. Bonds10

About CID 163768105

CID 163768105 (PubChem CID 163768105) has the molecular formula C23H41N4O5S- and a molecular weight of 485.67 g/mol.

Molecular Properties

Compound NameCID 163768105
PubChem CID163768105
Molecular FormulaC23H41N4O5S-
Molecular Weight485.67 g/mol
Exact Mass485.28
IUPAC Name—
SMILESCC(C)(C)OC(=O)CC(CCCC1CCCCC1)c1nc(CN/[S-](=O)=[N+](\[O-])C(C)(C)C)no1
InChIInChI=1S/C23H41N4O5S/c1-22(2,3)27(29)33(30)24-16-19-25-21(32-26-19)18(15-20(28)31-23(4,5)6)14-10-13-17-11-8-7-9-12-17/h17-18H,7-16H2,1-6H3,(H,24,30)/q-1
InChIKeyHVXKJGGVKRDAHN-UHFFFAOYSA-N
XLogP5.10
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-6-cyclohexyl-3-[3-[(ethylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate
CID 16748328
tert-butyl (3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid
CID 161092930
tert-butyl (3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid
CID 158200865
tert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate
CID 157398678
tert-butyl 6-cyclohexyl-3-[3-[[(2-ethylpyrazol-3-yl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoate
CID 21305089
tert-butyl 6-cyclohexyl-3-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]hexanoate
CID 23378099
tert-butyl (3R)-6-cyclohexyl-3-[3-[(pyridin-2-ylsulfanylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate
CID 142148139
[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methyl-(4-methylphenyl)sulfonyloxidanium
CID 163575482
(3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoic acid;(3R)-6-cyclohexyl-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
CID 162199549
tert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoate
CID 160634126
1-O-[(Z)-[1-amino-2-(methanesulfonamido)ethylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate;tert-butyl (3R)-6-cyclohexyl-3-[3-(methanesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]hexanoate
CID 172931268
1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid
CID 59074806

Frequently Asked Questions

What is the IUPAC name of CID 163768105?
The IUPAC name of CID 163768105 (CID 163768105) is not available.
What is the SMILES notation for CID 163768105?
The canonical SMILES for CID 163768105 is CC(C)(C)OC(=O)CC(CCCC1CCCCC1)c1nc(CN/[S-](=O)=[N+](\[O-])C(C)(C)C)no1.
What is the InChIKey of CID 163768105?
The InChIKey is HVXKJGGVKRDAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N4O5S/c1-22(2,3)27(29)33(30)24-16-19-25-21(32-26-19)18(15-20(28)31-23(4,5)6)14-10-13-17-11-8-7-9-12-17/h17-18H,7-16H2,1-6H3,(H,24,30)/q-1.
What are the key properties of CID 163768105?
CID 163768105 has a molecular weight of 485.67 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163768105 is sourced from PubChem (CID 163768105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).