N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide

C25H26ClFN4O4 — CID 164514259

IUPACN-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nocc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(Cl)cc[n+]([O-])c2C)c(F)c1)C1CCCCC1
InChIInChI=1S/C25H26ClFN4O4/c1-14-19(13-35-30-14)24(32)29-23(16-6-4-3-5-7-16)25(33)28-17-8-9-18(21(27)12-17)22-15(2)31(34)11-10-20(22)26/h8-13,16,23H,3-7H2,1-2H3,(H,28,33)(H,29,32)/t23-/m0/s1
InChIKeyVQZZRTGQFGULGL-QHCPKHFHSA-N
MW500.96 g/mol
LogP4.70
Rot. Bonds6

About N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide

N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide (PubChem CID 164514259) has the molecular formula C25H26ClFN4O4 and a molecular weight of 500.96 g/mol. Its IUPAC name is N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
PubChem CID164514259
Molecular FormulaC25H26ClFN4O4
Molecular Weight500.96 g/mol
Exact Mass500.16
IUPAC NameN-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nocc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(Cl)cc[n+]([O-])c2C)c(F)c1)C1CCCCC1
InChIInChI=1S/C25H26ClFN4O4/c1-14-19(13-35-30-14)24(32)29-23(16-6-4-3-5-7-16)25(33)28-17-8-9-18(21(27)12-17)22-15(2)31(34)11-10-20(22)26/h8-13,16,23H,3-7H2,1-2H3,(H,28,33)(H,29,32)/t23-/m0/s1
InChIKeyVQZZRTGQFGULGL-QHCPKHFHSA-N
XLogP4.70
TPSA111.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.96
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[(10R,14S)-14-[[3-(3-chloro-2-fluorophenyl)-4-methyl-1,2-oxazole-5-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
CID 71263009
methyl N-[(10R,14S)-14-[[5-(3-chloro-2-fluorophenyl)-4-methyl-1,2-oxazole-3-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
CID 71263010
ALP-POS-95f71980-4
CID 156906387
MAT-POS-4223bc15-39
CID 156906318
Cambridge id 6131393
CID 702091
3-(2-chlorophenyl)-5-methyl-N-(2-pyridinylmethyl)-4-isoxazolecarboxamide
CID 749183
3-(2-chlorophenyl)-5-methyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-4-carboxamide
CID 626045
3-(2-chlorophenyl)-5-methyl-N-3-pyridinyl-4-isoxazolecarboxamide
CID 700631
WO2022091056, Example 5
CID 163275771
WO2022091056, Example 8
CID 164514255
WO2022091056, Example 22
CID 164514265
WO2022091056, Example 25
CID 164514268

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide (CID 164514259) is N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide is Cc1nocc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(Cl)cc[n+]([O-])c2C)c(F)c1)C1CCCCC1.
What is the InChIKey of N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is VQZZRTGQFGULGL-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26ClFN4O4/c1-14-19(13-35-30-14)24(32)29-23(16-6-4-3-5-7-16)25(33)28-17-8-9-18(21(27)12-17)22-15(2)31(34)11-10-20(22)26/h8-13,16,23H,3-7H2,1-2H3,(H,28,33)(H,29,32)/t23-/m0/s1.
What are the key properties of N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide?
N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 500.96 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 164514259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).