N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide

C26H27FN4O4 — CID 164514272

IUPACN-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2conc2C)[C@@H]2CC=C(F)CC2)cc1
InChIInChI=1S/C26H27FN4O4/c1-15-12-13-31(34)17(3)23(15)18-6-10-21(11-7-18)28-26(33)24(19-4-8-20(27)9-5-19)29-25(32)22-14-35-30-16(22)2/h6-8,10-14,19,24H,4-5,9H2,1-3H3,(H,28,33)(H,29,32)/t19-,24+/m1/s1
InChIKeyGGKVFFYNRJZKJM-DVECYGJZSA-N
MW478.52 g/mol
LogP4.29
Rot. Bonds6

About N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide

N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide (PubChem CID 164514272) has the molecular formula C26H27FN4O4 and a molecular weight of 478.52 g/mol. Its IUPAC name is N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
PubChem CID164514272
Molecular FormulaC26H27FN4O4
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC NameN-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2conc2C)[C@@H]2CC=C(F)CC2)cc1
InChIInChI=1S/C26H27FN4O4/c1-15-12-13-31(34)17(3)23(15)18-6-10-21(11-7-18)28-26(33)24(19-4-8-20(27)9-5-19)29-25(32)22-14-35-30-16(22)2/h6-8,10-14,19,24H,4-5,9H2,1-3H3,(H,28,33)(H,29,32)/t19-,24+/m1/s1
InChIKeyGGKVFFYNRJZKJM-DVECYGJZSA-N
XLogP4.29
TPSA111.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.29
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide (CID 164514272) is N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide is Cc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2conc2C)[C@@H]2CC=C(F)CC2)cc1.
What is the InChIKey of N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is GGKVFFYNRJZKJM-DVECYGJZSA-N. The full InChI is InChI=1S/C26H27FN4O4/c1-15-12-13-31(34)17(3)23(15)18-6-10-21(11-7-18)28-26(33)24(19-4-8-20(27)9-5-19)29-25(32)22-14-35-30-16(22)2/h6-8,10-14,19,24H,4-5,9H2,1-3H3,(H,28,33)(H,29,32)/t19-,24+/m1/s1.
What are the key properties of N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide?
N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 478.52 g/mol, XLogP of 4.29, 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-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 164514272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).