tert-butyl N-[[4-[5-[3-amino-6-[(3S)-3-fluoro-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-methylcarbamate

C29H31FN6O5S — CID 175862440

IUPACtert-butyl N-[[4-[5-[3-amino-6-[(3S)-3-fluoro-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1ccc(-c2nnc(-c3nc(-c4ccc5c(c4)[C@H](F)C(C)(C)S5(=O)=O)cnc3N)o2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H31FN6O5S/c1-28(2,3)41-27(37)36(6)15-16-7-9-17(10-8-16)25-34-35-26(40-25)22-24(31)32-14-20(33-22)18-11-12-21-19(13-18)23(30)29(4,5)42(21,38)39/h7-14,23H,15H2,1-6H3,(H2,31,32)/t23-/m0/s1
InChIKeyKXQMZDJSZIKALJ-QHCPKHFHSA-N
MW594.67 g/mol
LogP5.39
Rot. Bonds5

About tert-butyl N-[[4-[5-[3-amino-6-[(3S)-3-fluoro-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-methylcarbamate

tert-butyl N-[[4-[5-[3-amino-6-[(3S)-3-fluoro-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-methylcarbamate (PubChem CID 175862440) has the molecular formula C29H31FN6O5S and a molecular weight of 594.67 g/mol. Its IUPAC name is tert-butyl N-[[4-[5-[3-amino-6-[(3S)-3-fluoro-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[5-[3-amino-6-[(3S)-3-fluoro-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-methylcarbamate
PubChem CID175862440
Molecular FormulaC29H31FN6O5S
Molecular Weight594.67 g/mol
Exact Mass594.21
IUPAC Nametert-butyl N-[[4-[5-[3-amino-6-[(3S)-3-fluoro-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1ccc(-c2nnc(-c3nc(-c4ccc5c(c4)[C@H](F)C(C)(C)S5(=O)=O)cnc3N)o2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H31FN6O5S/c1-28(2,3)41-27(37)36(6)15-16-7-9-17(10-8-16)25-34-35-26(40-25)22-24(31)32-14-20(33-22)18-11-12-21-19(13-18)23(30)29(4,5)42(21,38)39/h7-14,23H,15H2,1-6H3,(H2,31,32)/t23-/m0/s1
InChIKeyKXQMZDJSZIKALJ-QHCPKHFHSA-N
XLogP5.39
TPSA154.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.67
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[[4-[5-[3-amino-6-[(3S)-3-fluoro-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[5-[3-amino-6-[(3S)-3-fluoro-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[4-[5-[3-amino-6-[(3S)-3-fluoro-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-methylcarbamate (CID 175862440) is tert-butyl N-[[4-[5-[3-amino-6-[(3S)-3-fluoro-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-[5-[3-amino-6-[(3S)-3-fluoro-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[4-[5-[3-amino-6-[(3S)-3-fluoro-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-methylcarbamate is CN(Cc1ccc(-c2nnc(-c3nc(-c4ccc5c(c4)[C@H](F)C(C)(C)S5(=O)=O)cnc3N)o2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-[5-[3-amino-6-[(3S)-3-fluoro-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-methylcarbamate?
The InChIKey is KXQMZDJSZIKALJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H31FN6O5S/c1-28(2,3)41-27(37)36(6)15-16-7-9-17(10-8-16)25-34-35-26(40-25)22-24(31)32-14-20(33-22)18-11-12-21-19(13-18)23(30)29(4,5)42(21,38)39/h7-14,23H,15H2,1-6H3,(H2,31,32)/t23-/m0/s1.
What are the key properties of tert-butyl N-[[4-[5-[3-amino-6-[(3S)-3-fluoro-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[4-[5-[3-amino-6-[(3S)-3-fluoro-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-methylcarbamate has a molecular weight of 594.67 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[5-[3-amino-6-[(3S)-3-fluoro-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 175862440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).