N-[(1S)-3-[4-[(2S,3R)-3-[[cyclobutyl(methyl)carbamoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide

C102H147F3N20O16S — CID 167622440

About N-[(1S)-3-[4-[(2S,3R)-3-[[cyclobutyl(methyl)carbamoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide

N-[(1S)-3-[4-[(2S,3R)-3-[[cyclobutyl(methyl)carbamoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 167622440) has the molecular formula C102H147F3N20O16S and a molecular weight of 1998.48 g/mol. Its IUPAC name is N-[(1S)-3-[4-[(2S,3R)-3-[[cyclobutyl(methyl)carbamoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[4-[(2S,3R)-3-[[cyclobutyl(methyl)carbamoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide
• PubChem CID: 167622440
• Molecular Formula: C102H147F3N20O16S
• Molecular Weight: 1998.48 g/mol
• Exact Mass: 1997.10
• IUPAC Name: N-[(1S)-3-[4-[(2S,3R)-3-[[cyclobutyl(methyl)carbamoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide
• SMILES: CCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)N(C)C2CCC2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.CCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)NC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.CCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NS(=O)(=O)CC)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1
• InChI: InChI=1S/C36H52FN7O5.C34H48FN7O5.C32H47FN6O6S/c1-6-29-33(41-49-40-29)34(46)38-32(24-12-10-22(2)11-13-24)30(45)21-26-15-14-25(20-28(26)37)23(3)31(35(47)44-18-16-42(4)17-19-44)39-36(48)43(5)27-8-7-9-27;1-5-27-31(40-47-39-27)32(44)37-30(22-8-6-20(2)7-9-22)28(43)19-24-11-10-23(18-26(24)35)21(3)29(38-34(46)36-25-12-13-25)33(45)42-16-14-41(4)15-17-42;1-6-26-30(36-45-35-26)31(41)34-29(22-10-8-20(3)9-11-22)27(40)19-24-13-12-23(18-25(24)33)21(4)28(37-46(43,44)7-2)32(42)39-16-14-38(5)15-17-39/h14-15,20,22-24,27,31-32H,6-13,16-19,21H2,1-5H3,(H,38,46)(H,39,48);10-11,18,20-22,25,29-30H,5-9,12-17,19H2,1-4H3,(H,37,44)(H2,36,38,46);12-13,18,20-22,28-29,37H,6-11,14-17,19H2,1-5H3,(H,34,41)/t22?,23-,24?,31+,32-;20?,21-,22?,29+,30-;20?,21-,22?,28+,29-/m000/s1
• InChIKey: MQCRNEIOWZWULX-NHVVLQGSSA-N
• XLogP: 9.86
• TPSA: 445.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 37
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1998.48
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-[(2S,3R)-3-[[cyclobutyl(methyl)carbamoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide?

The IUPAC name of N-[(1S)-3-[4-[(2S,3R)-3-[[cyclobutyl(methyl)carbamoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide (CID 167622440) is N-[(1S)-3-[4-[(2S,3R)-3-[[cyclobutyl(methyl)carbamoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide.

What is the SMILES notation for N-[(1S)-3-[4-[(2S,3R)-3-[[cyclobutyl(methyl)carbamoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide?

The canonical SMILES for N-[(1S)-3-[4-[(2S,3R)-3-[[cyclobutyl(methyl)carbamoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide is CCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)N(C)C2CCC2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.CCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)NC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.CCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NS(=O)(=O)CC)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.

What is the InChIKey of N-[(1S)-3-[4-[(2S,3R)-3-[[cyclobutyl(methyl)carbamoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide?

The InChIKey is MQCRNEIOWZWULX-NHVVLQGSSA-N. The full InChI is InChI=1S/C36H52FN7O5.C34H48FN7O5.C32H47FN6O6S/c1-6-29-33(41-49-40-29)34(46)38-32(24-12-10-22(2)11-13-24)30(45)21-26-15-14-25(20-28(26)37)23(3)31(35(47)44-18-16-42(4)17-19-44)39-36(48)43(5)27-8-7-9-27;1-5-27-31(40-47-39-27)32(44)37-30(22-8-6-20(2)7-9-22)28(43)19-24-11-10-23(18-26(24)35)21(3)29(38-34(46)36-25-12-13-25)33(45)42-16-14-41(4)15-17-42;1-6-26-30(36-45-35-26)31(41)34-29(22-10-8-20(3)9-11-22)27(40)19-24-13-12-23(18-25(24)33)21(4)28(37-46(43,44)7-2)32(42)39-16-14-38(5)15-17-39/h14-15,20,22-24,27,31-32H,6-13,16-19,21H2,1-5H3,(H,38,46)(H,39,48);10-11,18,20-22,25,29-30H,5-9,12-17,19H2,1-4H3,(H,37,44)(H2,36,38,46);12-13,18,20-22,28-29,37H,6-11,14-17,19H2,1-5H3,(H,34,41)/t22?,23-,24?,31+,32-;20?,21-,22?,29+,30-;20?,21-,22?,28+,29-/m000/s1.

What are the key properties of N-[(1S)-3-[4-[(2S,3R)-3-[[cyclobutyl(methyl)carbamoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide?

N-[(1S)-3-[4-[(2S,3R)-3-[[cyclobutyl(methyl)carbamoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 1998.48 g/mol, XLogP of 9.86, 37 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[4-[(2S,3R)-3-[[cyclobutyl(methyl)carbamoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 167622440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).