tert-butyl N-[5-[2-cyano-4-(1,4-diazepane-1-carbonyl)phenyl]-3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C34H38N8O6S — CID 135137372

IUPACtert-butyl N-[5-[2-cyano-4-(1,4-diazepane-1-carbonyl)phenyl]-3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1ccsc1-c1nnc(-c2nc(-c3ccc(C(=O)N4CCCNCC4)cc3C#N)cnc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)o1
InChIInChI=1S/C34H38N8O6S/c1-20-11-16-49-26(20)29-40-39-28(46-29)25-27(42(31(44)47-33(2,3)4)32(45)48-34(5,6)7)37-19-24(38-25)23-10-9-21(17-22(23)18-35)30(43)41-14-8-12-36-13-15-41/h9-11,16-17,19,36H,8,12-15H2,1-7H3
InChIKeyLEKQEDINPSMULG-UHFFFAOYSA-N
MW686.80 g/mol
LogP6.21
Rot. Bonds5

About tert-butyl N-[5-[2-cyano-4-(1,4-diazepane-1-carbonyl)phenyl]-3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-[2-cyano-4-(1,4-diazepane-1-carbonyl)phenyl]-3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 135137372) has the molecular formula C34H38N8O6S and a molecular weight of 686.80 g/mol. Its IUPAC name is tert-butyl N-[5-[2-cyano-4-(1,4-diazepane-1-carbonyl)phenyl]-3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-cyano-4-(1,4-diazepane-1-carbonyl)phenyl]-3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID135137372
Molecular FormulaC34H38N8O6S
Molecular Weight686.80 g/mol
Exact Mass686.26
IUPAC Nametert-butyl N-[5-[2-cyano-4-(1,4-diazepane-1-carbonyl)phenyl]-3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1ccsc1-c1nnc(-c2nc(-c3ccc(C(=O)N4CCCNCC4)cc3C#N)cnc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)o1
InChIInChI=1S/C34H38N8O6S/c1-20-11-16-49-26(20)29-40-39-28(46-29)25-27(42(31(44)47-33(2,3)4)32(45)48-34(5,6)7)37-19-24(38-25)23-10-9-21(17-22(23)18-35)30(43)41-14-8-12-36-13-15-41/h9-11,16-17,19,36H,8,12-15H2,1-7H3
InChIKeyLEKQEDINPSMULG-UHFFFAOYSA-N
XLogP6.21
TPSA176.67 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.80
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze tert-butyl N-[5-[2-cyano-4-(1,4-diazepane-1-carbonyl)phenyl]-3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-cyano-4-(1,4-diazepane-1-carbonyl)phenyl]-3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-cyano-4-(1,4-diazepane-1-carbonyl)phenyl]-3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 135137372) is tert-butyl N-[5-[2-cyano-4-(1,4-diazepane-1-carbonyl)phenyl]-3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-cyano-4-(1,4-diazepane-1-carbonyl)phenyl]-3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-cyano-4-(1,4-diazepane-1-carbonyl)phenyl]-3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1ccsc1-c1nnc(-c2nc(-c3ccc(C(=O)N4CCCNCC4)cc3C#N)cnc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)o1.
What is the InChIKey of tert-butyl N-[5-[2-cyano-4-(1,4-diazepane-1-carbonyl)phenyl]-3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is LEKQEDINPSMULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O6S/c1-20-11-16-49-26(20)29-40-39-28(46-29)25-27(42(31(44)47-33(2,3)4)32(45)48-34(5,6)7)37-19-24(38-25)23-10-9-21(17-22(23)18-35)30(43)41-14-8-12-36-13-15-41/h9-11,16-17,19,36H,8,12-15H2,1-7H3.
What are the key properties of tert-butyl N-[5-[2-cyano-4-(1,4-diazepane-1-carbonyl)phenyl]-3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[5-[2-cyano-4-(1,4-diazepane-1-carbonyl)phenyl]-3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 686.80 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-cyano-4-(1,4-diazepane-1-carbonyl)phenyl]-3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 135137372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).