N-[(2S)-1-[[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C26H31FN6O4 — CID 138545349

IUPACN-[(2S)-1-[[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](CC(=O)N2CCCC[C@@H]2C)C(=O)N[C@@H](C)c2ncc(-c3ccc(F)cc3)[nH]2)no1
InChIInChI=1S/C26H31FN6O4/c1-15-6-4-5-11-33(15)23(34)13-20(31-26(36)21-12-16(2)37-32-21)25(35)29-17(3)24-28-14-22(30-24)18-7-9-19(27)10-8-18/h7-10,12,14-15,17,20H,4-6,11,13H2,1-3H3,(H,28,30)(H,29,35)(H,31,36)/t15-,17-,20-/m0/s1
InChIKeyNDVYSMHKZQCTEA-KNBMTAEXSA-N
MW510.57 g/mol
LogP3.28
Rot. Bonds8

About N-[(2S)-1-[[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(2S)-1-[[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 138545349) has the molecular formula C26H31FN6O4 and a molecular weight of 510.57 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID138545349
Molecular FormulaC26H31FN6O4
Molecular Weight510.57 g/mol
Exact Mass510.24
IUPAC NameN-[(2S)-1-[[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](CC(=O)N2CCCC[C@@H]2C)C(=O)N[C@@H](C)c2ncc(-c3ccc(F)cc3)[nH]2)no1
InChIInChI=1S/C26H31FN6O4/c1-15-6-4-5-11-33(15)23(34)13-20(31-26(36)21-12-16(2)37-32-21)25(35)29-17(3)24-28-14-22(30-24)18-7-9-19(27)10-8-18/h7-10,12,14-15,17,20H,4-6,11,13H2,1-3H3,(H,28,30)(H,29,35)(H,31,36)/t15-,17-,20-/m0/s1
InChIKeyNDVYSMHKZQCTEA-KNBMTAEXSA-N
XLogP3.28
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 138545349) is N-[(2S)-1-[[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N[C@@H](CC(=O)N2CCCC[C@@H]2C)C(=O)N[C@@H](C)c2ncc(-c3ccc(F)cc3)[nH]2)no1.
What is the InChIKey of N-[(2S)-1-[[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is NDVYSMHKZQCTEA-KNBMTAEXSA-N. The full InChI is InChI=1S/C26H31FN6O4/c1-15-6-4-5-11-33(15)23(34)13-20(31-26(36)21-12-16(2)37-32-21)25(35)29-17(3)24-28-14-22(30-24)18-7-9-19(27)10-8-18/h7-10,12,14-15,17,20H,4-6,11,13H2,1-3H3,(H,28,30)(H,29,35)(H,31,36)/t15-,17-,20-/m0/s1.
What are the key properties of N-[(2S)-1-[[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[(2S)-1-[[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 510.57 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 138545349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).