2-[(Z)-N'-hydroxycarbamimidoyl]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]cyclopropane-1-carboxamide;2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]cyclopropane-1-carboxamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

C46H48F6N8O9S2 — CID 172927376

IUPAC2-[(Z)-N'-hydroxycarbamimidoyl]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]cyclopropane-1-carboxamide;2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]cyclopropane-1-carboxamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESCc1nc(C2CC2C(=O)NCC2(c3nc(-c4ccccc4)cs3)CCOCC2)no1.N/C(=N\O)C1CC1C(=O)NCC1(c2nc(-c3ccccc3)cs2)CCOCC1.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H24N4O3S.C20H24N4O3S.C4F6O3/c1-14-24-19(26-29-14)16-11-17(16)20(27)23-13-22(7-9-28-10-8-22)21-25-18(12-30-21)15-5-3-2-4-6-15;21-17(24-26)14-10-15(14)18(25)22-12-20(6-8-27-9-7-20)19-23-16(11-28-19)13-4-2-1-3-5-13;5-3(6,7)1(11)13-2(12)4(8,9)10/h2-6,12,16-17H,7-11,13H2,1H3,(H,23,27);1-5,11,14-15,26H,6-10,12H2,(H2,21,24)(H,22,25);
InChIKeyVSTQPGMADPEIRL-UHFFFAOYSA-N
MW1035.06 g/mol
LogP7.01
Rot. Bonds12

About 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]cyclopropane-1-carboxamide;2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]cyclopropane-1-carboxamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

2-[(Z)-N'-hydroxycarbamimidoyl]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]cyclopropane-1-carboxamide;2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]cyclopropane-1-carboxamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (PubChem CID 172927376) has the molecular formula C46H48F6N8O9S2 and a molecular weight of 1035.06 g/mol. Its IUPAC name is 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]cyclopropane-1-carboxamide;2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]cyclopropane-1-carboxamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[(Z)-N'-hydroxycarbamimidoyl]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]cyclopropane-1-carboxamide;2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]cyclopropane-1-carboxamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
PubChem CID172927376
Molecular FormulaC46H48F6N8O9S2
Molecular Weight1035.06 g/mol
Exact Mass1034.29
IUPAC Name2-[(Z)-N'-hydroxycarbamimidoyl]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]cyclopropane-1-carboxamide;2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]cyclopropane-1-carboxamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESCc1nc(C2CC2C(=O)NCC2(c3nc(-c4ccccc4)cs3)CCOCC2)no1.N/C(=N\O)C1CC1C(=O)NCC1(c2nc(-c3ccccc3)cs2)CCOCC1.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H24N4O3S.C20H24N4O3S.C4F6O3/c1-14-24-19(26-29-14)16-11-17(16)20(27)23-13-22(7-9-28-10-8-22)21-25-18(12-30-21)15-5-3-2-4-6-15;21-17(24-26)14-10-15(14)18(25)22-12-20(6-8-27-9-7-20)19-23-16(11-28-19)13-4-2-1-3-5-13;5-3(6,7)1(11)13-2(12)4(8,9)10/h2-6,12,16-17H,7-11,13H2,1H3,(H,23,27);1-5,11,14-15,26H,6-10,12H2,(H2,21,24)(H,22,25);
InChIKeyVSTQPGMADPEIRL-UHFFFAOYSA-N
XLogP7.01
TPSA243.34 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.06
LogP ≤ 57.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]cyclopropane-1-carboxamide;2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]cyclopropane-1-carboxamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The IUPAC name of 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]cyclopropane-1-carboxamide;2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]cyclopropane-1-carboxamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (CID 172927376) is 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]cyclopropane-1-carboxamide;2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]cyclopropane-1-carboxamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]cyclopropane-1-carboxamide;2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]cyclopropane-1-carboxamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The canonical SMILES for 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]cyclopropane-1-carboxamide;2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]cyclopropane-1-carboxamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is Cc1nc(C2CC2C(=O)NCC2(c3nc(-c4ccccc4)cs3)CCOCC2)no1.N/C(=N\O)C1CC1C(=O)NCC1(c2nc(-c3ccccc3)cs2)CCOCC1.O=C(OC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]cyclopropane-1-carboxamide;2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]cyclopropane-1-carboxamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The InChIKey is VSTQPGMADPEIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S.C20H24N4O3S.C4F6O3/c1-14-24-19(26-29-14)16-11-17(16)20(27)23-13-22(7-9-28-10-8-22)21-25-18(12-30-21)15-5-3-2-4-6-15;21-17(24-26)14-10-15(14)18(25)22-12-20(6-8-27-9-7-20)19-23-16(11-28-19)13-4-2-1-3-5-13;5-3(6,7)1(11)13-2(12)4(8,9)10/h2-6,12,16-17H,7-11,13H2,1H3,(H,23,27);1-5,11,14-15,26H,6-10,12H2,(H2,21,24)(H,22,25);.
What are the key properties of 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]cyclopropane-1-carboxamide;2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]cyclopropane-1-carboxamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
2-[(Z)-N'-hydroxycarbamimidoyl]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]cyclopropane-1-carboxamide;2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]cyclopropane-1-carboxamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate has a molecular weight of 1035.06 g/mol, XLogP of 7.01, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]cyclopropane-1-carboxamide;2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]cyclopropane-1-carboxamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 172927376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).