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-ethyl-1,2-oxazole-4-carboxamide

C27H29FN4O4 — CID 164514271

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-ethyl-1,2-oxazole-4-carboxamide
SMILESCCc1nocc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)cc[n+]([O-])c2C)cc1)[C@@H]1CC=C(F)CC1
InChIInChI=1S/C27H29FN4O4/c1-4-23-22(15-36-31-23)26(33)30-25(19-5-9-20(28)10-6-19)27(34)29-21-11-7-18(8-12-21)24-16(2)13-14-32(35)17(24)3/h7-9,11-15,19,25H,4-6,10H2,1-3H3,(H,29,34)(H,30,33)/t19-,25+/m1/s1
InChIKeyMOOZRWAAAYNKHZ-CLOONOSVSA-N
MW492.55 g/mol
LogP4.54
Rot. Bonds7

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-ethyl-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-ethyl-1,2-oxazole-4-carboxamide (PubChem CID 164514271) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 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-ethyl-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-ethyl-1,2-oxazole-4-carboxamide
PubChem CID164514271
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
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-ethyl-1,2-oxazole-4-carboxamide
SMILESCCc1nocc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)cc[n+]([O-])c2C)cc1)[C@@H]1CC=C(F)CC1
InChIInChI=1S/C27H29FN4O4/c1-4-23-22(15-36-31-23)26(33)30-25(19-5-9-20(28)10-6-19)27(34)29-21-11-7-18(8-12-21)24-16(2)13-14-32(35)17(24)3/h7-9,11-15,19,25H,4-6,10H2,1-3H3,(H,29,34)(H,30,33)/t19-,25+/m1/s1
InChIKeyMOOZRWAAAYNKHZ-CLOONOSVSA-N
XLogP4.54
TPSA111.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.54
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-ethyl-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-ethyl-1,2-oxazole-4-carboxamide (CID 164514271) 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-ethyl-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-ethyl-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-ethyl-1,2-oxazole-4-carboxamide is CCc1nocc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)cc[n+]([O-])c2C)cc1)[C@@H]1CC=C(F)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-ethyl-1,2-oxazole-4-carboxamide?
The InChIKey is MOOZRWAAAYNKHZ-CLOONOSVSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-4-23-22(15-36-31-23)26(33)30-25(19-5-9-20(28)10-6-19)27(34)29-21-11-7-18(8-12-21)24-16(2)13-14-32(35)17(24)3/h7-9,11-15,19,25H,4-6,10H2,1-3H3,(H,29,34)(H,30,33)/t19-,25+/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-ethyl-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-ethyl-1,2-oxazole-4-carboxamide has a molecular weight of 492.55 g/mol, XLogP of 4.54, 7 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-ethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 164514271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).