4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide

C32H46FN7O5 — CID 154677341

IUPAC4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide
SMILESCCC(=O)NC(C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2CC)C2CCC(C)CC2)c(F)c1
InChIInChI=1S/C32H46FN7O5/c1-6-24-29(38-45-37-24)31(43)36-28(21-10-8-19(3)9-11-21)30(42)34-25-13-12-22(18-23(25)33)20(4)27(35-26(41)7-2)32(44)40-16-14-39(5)15-17-40/h12-13,18-21,27-28H,6-11,14-17H2,1-5H3,(H,34,42)(H,35,41)(H,36,43)/t19?,20-,21?,27?,28-/m0/s1
InChIKeySPPPNKBEEXQRBM-JGTZWRSRSA-N
MW627.76 g/mol
LogP3.11
Rot. Bonds11

About 4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide

4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 154677341) has the molecular formula C32H46FN7O5 and a molecular weight of 627.76 g/mol. Its IUPAC name is 4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide
PubChem CID154677341
Molecular FormulaC32H46FN7O5
Molecular Weight627.76 g/mol
Exact Mass627.35
IUPAC Name4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide
SMILESCCC(=O)NC(C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2CC)C2CCC(C)CC2)c(F)c1
InChIInChI=1S/C32H46FN7O5/c1-6-24-29(38-45-37-24)31(43)36-28(21-10-8-19(3)9-11-21)30(42)34-25-13-12-22(18-23(25)33)20(4)27(35-26(41)7-2)32(44)40-16-14-39(5)15-17-40/h12-13,18-21,27-28H,6-11,14-17H2,1-5H3,(H,34,42)(H,35,41)(H,36,43)/t19?,20-,21?,27?,28-/m0/s1
InChIKeySPPPNKBEEXQRBM-JGTZWRSRSA-N
XLogP3.11
TPSA149.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.76
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide with MolForge

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Related Compounds

(4-Methyl-1,2,5-oxadiazol-3-yl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone
CID 24791309
N-(3,4-dimethylphenyl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-3-piperidinamine
CID 45209074
US20250154138, Example 116
CID 176332178
US20250154138, Example 138
CID 176332186
US20250154138, Example 190
CID 176332203
US20250154138, Example 191
CID 176332220
US20250154138, Example 185
CID 176332232
US20250154138, Example 213
CID 176332318
US20250154138, Example 181
CID 176332342
US20250154138, Example 262
CID 176332384
US20250154138, Example 214
CID 176332399
US20250154138, Example 203
CID 176332414

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide (CID 154677341) is 4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide is CCC(=O)NC(C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2CC)C2CCC(C)CC2)c(F)c1.
What is the InChIKey of 4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is SPPPNKBEEXQRBM-JGTZWRSRSA-N. The full InChI is InChI=1S/C32H46FN7O5/c1-6-24-29(38-45-37-24)31(43)36-28(21-10-8-19(3)9-11-21)30(42)34-25-13-12-22(18-23(25)33)20(4)27(35-26(41)7-2)32(44)40-16-14-39(5)15-17-40/h12-13,18-21,27-28H,6-11,14-17H2,1-5H3,(H,34,42)(H,35,41)(H,36,43)/t19?,20-,21?,27?,28-/m0/s1.
What are the key properties of 4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide?
4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 627.76 g/mol, XLogP of 3.11, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 154677341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).